N-(3-hydroxy-3-phenylpropyl)-N-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 454935
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: c1(C(=O)N(CCC(c2ccccc2)O)C)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: OC(c1ccccc1)CCN(C(=O)c1c[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C20H20N2O3/c1-22(12-11-18(23)14-7-3-2-4-8-14)20(25)17-13-21-19(24)16-10-6-5-9-15(16)17/h2-10,13,18,23H,11-12H2,1H3,(H,21,24)
• InChIKey: MKOKUWFCNIAJAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-1-oxo-2H-isoquinoline-4-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.582793
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6098235
• LogD (pH = 7.4): 1.6097991
• Log P: 1.6098244
• 摩尔折射率: 96.4911 cm^3
• 极化性: 36.562157 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.37
• LOG S: -2.82
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5