N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-N-(2-methoxyethyl)cyclohexanecarboxamide

• ChemBase编号: 735327
• 分子式: C22H30ClN3O2
• 平均质量: 403.9455
• 单一同位素质量: 403.2026549
• SMILES: c1(c(nc2c(c1)ccc(c2)Cl)N(C)C)CN(C(=O)C1CCCCC1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCCCC1)Cc1cc2ccc(cc2nc1N(C)C)Cl
• InChI: InChI=1S/C22H30ClN3O2/c1-25(2)21-18(13-17-9-10-19(23)14-20(17)24-21)15-26(11-12-28-3)22(27)16-7-5-4-6-8-16/h9-10,13-14,16H,4-8,11-12,15H2,1-3H3
• InChIKey: FLGNYSOCPRPJDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-N-(2-methoxyethyl)cyclohexanecarboxamide
• IUPAC传统名: N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-N-(2-methoxyethyl)cyclohexanecarboxamide
• 别名: N-{[7-chloro-2-(dimethylamino)-3-quinolinyl]methyl}-N-(2-methoxyethyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.610815
• LogD (pH = 7.4): 4.6714325
• Log P: 4.6722646
• 摩尔折射率: 114.5858 cm^3
• 极化性: 45.047012 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 5.13
• LOG S: -4.98
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5