N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 568553
• 分子式: C29H33N5O4
• 平均质量: 515.60342
• 单一同位素质量: 515.25325456
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1ccc(n2nccc2)cc1)CC1OCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccc(cc1)n1cccn1)CC1CCCO1)c(n2)N(C)C)OC
• InChI: InChI=1S/C29H33N5O4/c1-32(2)28-21(17-24-25(36-3)12-13-26(37-4)27(24)31-28)18-33(19-23-7-5-16-38-23)29(35)20-8-10-22(11-9-20)34-15-6-14-30-34/h6,8-15,17,23H,5,7,16,18-19H2,1-4H3
• InChIKey: ZSOAXJMWFLBLSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-4-(pyrazol-1-yl)benzamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-4-(1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.017183
• LogD (pH = 7.4): 4.0445714
• Log P: 4.0449324
• 摩尔折射率: 147.7486 cm^3
• 极化性: 57.31296 Å^3
• 极化表面积: 81.95 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: 0
• Log P: 5.63
• LOG S: -6.52
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 6