1-(2,8-dimethylquinoline-4-carbonyl)-N,N-dimethylazepan-4-amine

• ChemBase编号: 374225
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(C(=O)N2CCC(N(C)C)CCC2)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)N2CCCC(CC2)N(C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H27N3O/c1-14-7-5-9-17-18(13-15(2)21-19(14)17)20(24)23-11-6-8-16(10-12-23)22(3)4/h5,7,9,13,16H,6,8,10-12H2,1-4H3
• InChIKey: HWHAQIYZTCWYBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,8-dimethylquinoline-4-carbonyl)-N,N-dimethylazepan-4-amine
• IUPAC传统名: 1-(2,8-dimethylquinoline-4-carbonyl)-N,N-dimethylazepan-4-amine
• 别名: 1-[(2,8-dimethyl-4-quinolinyl)carbonyl]-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): -0.8227959
• LogD (pH = 7.4): 0.25293264
• Log P: 2.6178532
• 摩尔折射率: 98.5795 cm^3
• 极化性: 38.875988 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.32
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2