N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 334091
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: N1C(=O)c2c(CC1C(=O)N(Cc1c3c(nccc3)c(cc1)OC)C)cccc2
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)C1NC(=O)c2c(C1)cccc2)C
• InChI: InChI=1S/C22H21N3O3/c1-25(13-15-9-10-19(28-2)20-16(15)8-5-11-23-20)22(27)18-12-14-6-3-4-7-17(14)21(26)24-18/h3-11,18H,12-13H2,1-2H3,(H,24,26)
• InChIKey: MOUYRYVWFQIJDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.792678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.141821
• LogD (pH = 7.4): 2.1422508
• Log P: 2.1422563
• 摩尔折射率: 105.7853 cm^3
• 极化性: 41.57189 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.79
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4