N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 710004
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: c1(noc(c1)C(C)C)C(=O)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C16H27N3O3/c1-12(2)15-9-14(18-22-15)16(20)17-10-13-5-7-19(11-13)6-4-8-21-3/h9,12-13H,4-8,10-11H2,1-3H3,(H,17,20)
• InChIKey: KZFFLVNTSQXOEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-{[1-(3-methoxypropyl)-3-pyrrolidinyl]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.399541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3579571
• LogD (pH = 7.4): -0.95949185
• Log P: 0.9823936
• 摩尔折射率: 86.7266 cm^3
• 极化性: 32.692158 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.07
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 8