N-[(1R,2R)-2-hydroxycyclohexyl]-2-(4-oxo-1,4-dihydroquinolin-1-yl)-N-propylacetamide

• ChemBase编号: 342463
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: n1(c2c(c(=O)cc1)cccc2)CC(=O)N([C@H]1[C@H](O)CCCC1)CCC
• Canonical SMILES: CCCN([C@@H]1CCCC[C@H]1O)C(=O)Cn1ccc(=O)c2c1cccc2
• InChI: InChI=1S/C20H26N2O3/c1-2-12-22(17-9-5-6-10-19(17)24)20(25)14-21-13-11-18(23)15-7-3-4-8-16(15)21/h3-4,7-8,11,13,17,19,24H,2,5-6,9-10,12,14H2,1H3/t17-,19-/m1/s1
• InChIKey: RTUYPWNZEUPVIH-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-hydroxycyclohexyl]-2-(4-oxo-1,4-dihydroquinolin-1-yl)-N-propylacetamide
• IUPAC传统名: N-[(1R,2R)-2-hydroxycyclohexyl]-2-(4-oxoquinolin-1-yl)-N-propylacetamide
• 别名: N-[(1R*,2R*)-2-hydroxycyclohexyl]-2-(4-oxoquinolin-1(4H)-yl)-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 14.575044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5079517
• LogD (pH = 7.4): 2.5079525
• Log P: 2.5079525
• 摩尔折射率: 98.602 cm^3
• 极化性: 37.427044 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.17
• LOG S: -2.7
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5