N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 640225
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c1(c2c(c(=O)[nH]c1)cccc2)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C21H20N2O3/c1-26-19-10-14-6-4-5-13(14)9-15(19)11-22-21(25)18-12-23-20(24)17-8-3-2-7-16(17)18/h2-3,7-10,12H,4-6,11H2,1H3,(H,22,25)(H,23,24)
• InChIKey: FHXJBZHTQRTMST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.588271
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8065372
• LogD (pH = 7.4): 2.8065128
• Log P: 2.8065379
• 摩尔折射率: 100.1109 cm^3
• 极化性: 37.57728 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.23
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 4