N-[(5-chloro-2-ethoxyphenyl)methyl]-N,1-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 821400
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N(Cc1c(ccc(c1)Cl)OCC)C
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)c1cc2CCCCc2n(c1=O)C)C)Cl
• InChI: InChI=1S/C21H25ClN2O3/c1-4-27-19-10-9-16(22)11-15(19)13-23(2)20(25)17-12-14-7-5-6-8-18(14)24(3)21(17)26/h9-12H,4-8,13H2,1-3H3
• InChIKey: KLUAMTRIGUJPJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N,1-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N,1-dimethyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-(5-chloro-2-ethoxybenzyl)-N,1-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.944644
• LogD (pH = 7.4): 2.9446442
• Log P: 2.9446442
• 摩尔折射率: 108.685 cm^3
• 极化性: 40.9715 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 3.26
• LOG S: -4.82
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5