N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 435087
• 分子式: C20H19ClN2O3
• 平均质量: 370.82946
• 单一同位素质量: 370.10842016
• SMILES: c1(C(=O)N(Cc2c(ccc(c2)Cl)OCC)C)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)c1c[nH]c(=O)c2c1cccc2)C)Cl
• InChI: InChI=1S/C20H19ClN2O3/c1-3-26-18-9-8-14(21)10-13(18)12-23(2)20(25)17-11-22-19(24)16-7-5-4-6-15(16)17/h4-11H,3,12H2,1-2H3,(H,22,24)
• InChIKey: NFLKGIGMWRAHIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-1-oxo-2H-isoquinoline-4-carboxamide
• 别名: N-(5-chloro-2-ethoxybenzyl)-N-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.582497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9833803
• LogD (pH = 7.4): 2.9833558
• Log P: 2.983381
• 摩尔折射率: 101.6798 cm^3
• 极化性: 38.49218 Å^3
• 极化表面积: 58.64 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: 2.97
• LOG S: -4.44
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5