N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)cyclohexanecarboxamide

• ChemBase编号: 703828
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)C1CCCCC1)Cc1occc1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCCCC1)Cc1ccco1)N(C)C
• InChI: InChI=1S/C24H28FN3O2/c1-27(2)23-19(13-18-10-11-20(25)14-22(18)26-23)15-28(16-21-9-6-12-30-21)24(29)17-7-4-3-5-8-17/h6,9-14,17H,3-5,7-8,15-16H2,1-2H3
• InChIKey: XAXABKQOFGGEBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)cyclohexanecarboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)cyclohexanecarboxamide
• 别名: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-N-(2-furylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9219775
• LogD (pH = 7.4): 5.0408616
• Log P: 5.042617
• 摩尔折射率: 115.9574 cm^3
• 极化性: 44.911304 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.94
• LOG S: -5.11
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5