tert-butyl N-[(N'-hydroxycarbamimidoyl)(2-methoxyphenyl)methyl]carbamate

• ChemBase编号: 275042
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: C(/C(=N/O)/N)(c1c(OC)cccc1)NC(=O)OC(C)(C)C
• Canonical SMILES: O/N=C(/C(c1ccccc1OC)NC(=O)OC(C)(C)C)\N
• InChI: InChI=1S/C14H21N3O4/c1-14(2,3)21-13(18)16-11(12(15)17-19)9-7-5-6-8-10(9)20-4/h5-8,11,19H,1-4H3,(H2,15,17)(H,16,18)
• InChIKey: NDUZICPYIMWQHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(N'-hydroxycarbamimidoyl)(2-methoxyphenyl)methyl]carbamate
• IUPAC传统名: tert-butyl N-[(N'-hydroxycarbamimidoyl)(2-methoxyphenyl)methyl]carbamate
• 别名: tert-butyl N-[(N'-hydroxycarbamimidoyl)(2-methoxyphenyl)methyl]carbamate

登记号

• MDL号: MFCD18839076
• PubChem SID: 164330952
• PubChem CID: 54593495

理论计算性质

• Acid pKa: 9.678561
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3786757
• LogD (pH = 7.4): 1.3807036
• Log P: 1.3830838
• 摩尔折射率: 77.4635 cm^3
• 极化性: 30.232958 Å^3
• 极化表面积: 106.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 185 - 187°C
• 疏水性(logP): 1.969

产品相关信息

• 纯度: 95%