7-chloro-N-ethyl-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 701862
• 分子式: C19H23ClN2O2
• 平均质量: 346.85112
• 单一同位素质量: 346.14480567
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)Cl)N([C@H]1[C@H](O)CCCC1)CC
• Canonical SMILES: CCN(C(=O)c1cc(C)nc2c1ccc(c2)Cl)[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C19H23ClN2O2/c1-3-22(17-6-4-5-7-18(17)23)19(24)15-10-12(2)21-16-11-13(20)8-9-14(15)16/h8-11,17-18,23H,3-7H2,1-2H3/t17-,18-/m1/s1
• InChIKey: NNJFKSRDMTZVON-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-ethyl-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: 7-chloro-N-ethyl-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methylquinoline-4-carboxamide
• 别名: 7-chloro-N-ethyl-N-[(1R*,2R*)-2-hydroxycyclohexyl]-2-methylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.577932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.244924
• LogD (pH = 7.4): 3.2454755
• Log P: 3.2454827
• 摩尔折射率: 95.3717 cm^3
• 极化性: 38.0291 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.09
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3