N-{2-methoxy-4-[3-(2-oxoazepan-1-yl)propanamido]phenyl}-2,2-dimethylpropanamide

• ChemBase编号: 760775
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C(=O)(Nc1c(cc(NC(=O)CCN2C(=O)CCCCC2)cc1)OC)C(C)(C)C
• Canonical SMILES: COc1cc(ccc1NC(=O)C(C)(C)C)NC(=O)CCN1CCCCCC1=O
• InChI: InChI=1S/C21H31N3O4/c1-21(2,3)20(27)23-16-10-9-15(14-17(16)28-4)22-18(25)11-13-24-12-7-5-6-8-19(24)26/h9-10,14H,5-8,11-13H2,1-4H3,(H,22,25)(H,23,27)
• InChIKey: MBFMEYGHJRDONU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methoxy-4-[3-(2-oxoazepan-1-yl)propanamido]phenyl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-methoxy-4-[3-(2-oxoazepan-1-yl)propanamido]phenyl}-2,2-dimethylpropanamide
• 别名: N-(2-methoxy-4-{[3-(2-oxoazepan-1-yl)propanoyl]amino}phenyl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 12.359252
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5620775
• LogD (pH = 7.4): 2.562073
• Log P: 2.5620775
• 摩尔折射率: 110.4465 cm^3
• 极化性: 41.52041 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.73
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7