N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-5,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 845463
• 分子式: C32H35N3O6
• 平均质量: 557.6368
• 单一同位素质量: 557.25258586
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1c(nc2c(c1)cc(c(c2)OC)OC)c1cc(OC)ccc1)CC1OCCC1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(OC)c(cc2cc1CN(C(=O)c1cc(C)c([nH]c1=O)C)CC1CCCO1)OC
• InChI: InChI=1S/C32H35N3O6/c1-19-12-26(31(36)33-20(19)2)32(37)35(18-25-10-7-11-41-25)17-23-13-22-15-28(39-4)29(40-5)16-27(22)34-30(23)21-8-6-9-24(14-21)38-3/h6,8-9,12-16,25H,7,10-11,17-18H2,1-5H3,(H,33,36)
• InChIKey: CTUVGJUAXIHKII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-5,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-5,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)-3-quinolinyl]methyl}-5,6-dimethyl-2-oxo-N-(tetrahydro-2-furanylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.0025015
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.5367124
• LogD (pH = 7.4): 3.5504518
• Log P: 3.5507271
• 摩尔折射率: 156.7787 cm^3
• 极化性: 62.390583 Å^3
• 极化表面积: 99.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.1
• 极化表面积: 102.98 Å^2
• 可自由旋转的化学键: 6