N-{2-[(4-chlorophenyl)methoxy]ethyl}-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 441906
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NCCOCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)COCCNC(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C20H23ClN2O3/c1-23-18-5-3-2-4-15(18)12-17(20(23)25)19(24)22-10-11-26-13-14-6-8-16(21)9-7-14/h6-9,12H,2-5,10-11,13H2,1H3,(H,22,24)
• InChIKey: IXOXLBNNHFEUGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.554332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4748557
• LogD (pH = 7.4): 2.474856
• Log P: 2.474856
• 摩尔折射率: 103.62 cm^3
• 极化性: 39.15357 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.45
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6