N-cyclohexyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 440372
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(C(=O)N(Cc2ncccc2)C2CCCCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C22H23N3O2/c26-21-14-19(18-11-4-5-12-20(18)24-21)22(27)25(17-9-2-1-3-10-17)15-16-8-6-7-13-23-16/h4-8,11-14,17H,1-3,9-10,15H2,(H,24,26)
• InChIKey: XSALCDNTDAWFDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-cyclohexyl-2-oxo-N-(pyridin-2-ylmethyl)-1H-quinoline-4-carboxamide
• 别名: N-cyclohexyl-2-oxo-N-(2-pyridinylmethyl)-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.376626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.09852
• LogD (pH = 7.4): 3.1159546
• Log P: 3.116182
• 摩尔折射率: 105.8417 cm^3
• 极化性: 40.04915 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.7
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4