tert-butyl N-{[3-({[(tert-butoxy)carbonyl]amino}methyl)-5-methoxypyridin-4-yl]methyl}carbamate

• ChemBase编号: 32981
• 分子式: C18H29N3O5
• 平均质量: 367.43996
• 单一同位素质量: 367.21072104
• SMILES: c1(cncc(c1CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1cncc(c1CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H29N3O5/c1-17(2,3)25-15(22)20-9-12-8-19-11-14(24-7)13(12)10-21-16(23)26-18(4,5)6/h8,11H,9-10H2,1-7H3,(H,20,22)(H,21,23)
• InChIKey: KMPFQRUNLAVRPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-{[3-({[(tert-butoxy)carbonyl]amino}methyl)-5-methoxypyridin-4-yl]methyl}carbamate; tert-butyl N-{[4-({[(tert-butoxy)carbonyl]amino}methyl)-5-methoxypyridin-3-yl]methyl}carbamate
• IUPAC传统名: tert-butyl N-[(3-{[(tert-butoxycarbonyl)amino]methyl}-5-methoxypyridin-4-yl)methyl]carbamate; tert-butyl N-[(4-{[(tert-butoxycarbonyl)amino]methyl}-5-methoxypyridin-3-yl)methyl]carbamate
• 别名: tert-Butyl (5-methoxypyridine-3,4-diyl)bis(methylene)dicarbamate; tert-Butyl (5-methoxypyridine-3,4-diyl)-bis(methylene)dicarbamate; tert-Butyl (5-methoxypyridine-3,4-diyl)bis(methylene)dicarbamate

登记号

• CAS号: 1142191-99-8
• MDL号: MFCD11857727
• PubChem SID: 160996288
• PubChem CID: 46736851

理论计算性质

• Acid pKa: 13.840437
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8033621
• LogD (pH = 7.4): 1.8332359
• Log P: 1.8336338
• 摩尔折射率: 97.0571 cm^3
• 极化性: 37.89725 Å^3
• 极化表面积: 98.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C18H29N3O5

详细说明

Sigma Aldrich - ADE000591

Other Notes
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