3-[(3,3-dimethylcyclohexyl)amino]-N-(2-methoxyphenyl)propanamide

• ChemBase编号: 522802
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N(C(=O)CCNC1CC(CCC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)CCNC1CCCC(C1)(C)C
• InChI: InChI=1S/C18H28N2O2/c1-18(2)11-6-7-14(13-18)19-12-10-17(21)20-15-8-4-5-9-16(15)22-3/h4-5,8-9,14,19H,6-7,10-13H2,1-3H3,(H,20,21)
• InChIKey: QBLJBHNHQWIRQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,3-dimethylcyclohexyl)amino]-N-(2-methoxyphenyl)propanamide
• IUPAC传统名: 3-[(3,3-dimethylcyclohexyl)amino]-N-(2-methoxyphenyl)propanamide
• 别名: 3-[(3,3-dimethylcyclohexyl)amino]-N-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.455866
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.03976931
• LogD (pH = 7.4): 0.5659978
• Log P: 3.185085
• 摩尔折射率: 90.2558 cm^3
• 极化性: 35.101685 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.37
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6