1-(4-methoxy-3,5-dimethylbenzoyl)-N,N-dimethylazepan-4-amine

• ChemBase编号: 426036
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(c1cc(c(c(c1)C)OC)C)N1CCC(N(C)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C18H28N2O2/c1-13-11-15(12-14(2)17(13)22-5)18(21)20-9-6-7-16(8-10-20)19(3)4/h11-12,16H,6-10H2,1-5H3
• InChIKey: WDQNIGTVGODAAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxy-3,5-dimethylbenzoyl)-N,N-dimethylazepan-4-amine
• IUPAC传统名: 1-(4-methoxy-3,5-dimethylbenzoyl)-N,N-dimethylazepan-4-amine
• 别名: 1-(4-methoxy-3,5-dimethylbenzoyl)-N,N-dimethyl-4-azepanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7521929
• LogD (pH = 7.4): 0.31970698
• Log P: 2.6845787
• 摩尔折射率: 91.5711 cm^3
• 极化性: 34.737274 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.54
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3