(3S)-N,N-dimethyl-1-(2,4,5-trimethoxybenzoyl)azepan-3-amine

• ChemBase编号: 324905
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: c1(C(=O)N2C[C@@H](N(C)C)CCCC2)c(cc(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1C(=O)N1CCCC[C@@H](C1)N(C)C)OC
• InChI: InChI=1S/C18H28N2O4/c1-19(2)13-8-6-7-9-20(12-13)18(21)14-10-16(23-4)17(24-5)11-15(14)22-3/h10-11,13H,6-9,12H2,1-5H3/t13-/m0/s1
• InChIKey: SBPIQIYFORJUDV-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-(2,4,5-trimethoxybenzoyl)azepan-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-(2,4,5-trimethoxybenzoyl)azepan-3-amine
• 别名: (3S)-N,N-dimethyl-1-(2,4,5-trimethoxybenzoyl)azepan-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4734136
• LogD (pH = 7.4): 0.12046489
• Log P: 1.7270021
• 摩尔折射率: 94.1507 cm^3
• 极化性: 36.256477 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.72
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5