N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 513785
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(C(=O)N(Cc2cc(OCC)ccc2)CCO)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: OCCN(C(=O)c1c[nH]c(=O)c2c1cccc2)Cc1cccc(c1)OCC
• InChI: InChI=1S/C21H22N2O4/c1-2-27-16-7-5-6-15(12-16)14-23(10-11-24)21(26)19-13-22-20(25)18-9-4-3-8-17(18)19/h3-9,12-13,24H,2,10-11,14H2,1H3,(H,22,25)
• InChIKey: KHZASUPTJGCYLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-1-oxo-2H-isoquinoline-4-carboxamide
• 别名: N-(3-ethoxybenzyl)-N-(2-hydroxyethyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.58144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6892335
• LogD (pH = 7.4): 1.6892089
• Log P: 1.6892343
• 摩尔折射率: 103.1673 cm^3
• 极化性: 39.08728 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.4
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 7