8-chloro-N-(cyclobutylmethyl)-2-methyl-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 837155
• 分子式: C21H25ClN2O2
• 平均质量: 372.8884
• 单一同位素质量: 372.16045573
• SMILES: C(=O)(c1c2c(nc(c1)C)c(Cl)ccc2)N(CC1OCCC1)CC1CCC1
• Canonical SMILES: Cc1cc(C(=O)N(CC2CCCO2)CC2CCC2)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C21H25ClN2O2/c1-14-11-18(17-8-3-9-19(22)20(17)23-14)21(25)24(12-15-5-2-6-15)13-16-7-4-10-26-16/h3,8-9,11,15-16H,2,4-7,10,12-13H2,1H3
• InChIKey: XWQQRDOHBHGVNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-N-(cyclobutylmethyl)-2-methyl-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 8-chloro-N-(cyclobutylmethyl)-2-methyl-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
• 别名: 8-chloro-N-(cyclobutylmethyl)-2-methyl-N-(tetrahydrofuran-2-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8079329
• LogD (pH = 7.4): 3.8080413
• Log P: 3.8080428
• 摩尔折射率: 103.0451 cm^3
• 极化性: 41.078297 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.23
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5