N-(isoquinolin-5-ylmethyl)-6-methoxy-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 614420
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: C1(C(=O)N(Cc2c3c(cncc3)ccc2)C)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C22H21N3O3/c1-25(13-15-5-3-4-14-12-23-9-8-17(14)15)22(27)19-11-21(26)24-20-7-6-16(28-2)10-18(19)20/h3-10,12,19H,11,13H2,1-2H3,(H,24,26)
• InChIKey: XBVRGSFWVGIWCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-6-methoxy-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-6-methoxy-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-6-methoxy-N-methyl-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.224321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6087967
• LogD (pH = 7.4): 1.7167598
• Log P: 1.718379
• 摩尔折射率: 107.4105 cm^3
• 极化性: 41.767555 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: 1.5
• LOG S: -3.22
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4