N-[2-(azepan-1-yl)ethyl]-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 611741
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(CCN1CCCCCC1)C
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)N(CCN1CCCCCC1)C
• InChI: InChI=1S/C18H30N4O3/c1-20(8-9-21-6-4-2-3-5-7-21)18(23)17-14-16(25-19-17)15-22-10-12-24-13-11-22/h14H,2-13,15H2,1H3
• InChIKey: JFLQCRWEBCOJDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-N-methyl-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.097997
• LogD (pH = 7.4): -0.19277869
• Log P: 0.97811073
• 摩尔折射率: 98.2566 cm^3
• 极化性: 37.24535 Å^3
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.77
• LOG S: -2.41
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 6