N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 463234
• 分子式: C31H31N5O4
• 平均质量: 537.60894
• 单一同位素质量: 537.2376045
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCCC1)CN(C(=O)c1ccc(n2nccc2)cc1)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccc(cc1)n1cccn1)Cc1ccco1)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C31H31N5O4/c1-38-27-12-13-28(39-2)29-26(27)19-23(30(33-29)34-15-3-4-16-34)20-35(21-25-7-5-18-40-25)31(37)22-8-10-24(11-9-22)36-17-6-14-32-36/h5-14,17-19H,3-4,15-16,20-21H2,1-2H3
• InChIKey: YRTYYDNVUZJANS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-(pyrazol-1-yl)benzamide
• 别名: N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.7929707
• LogD (pH = 7.4): 4.816551
• Log P: 4.8168607
• 摩尔折射率: 154.0384 cm^3
• 极化性: 59.393177 Å^3
• 极化表面积: 85.86 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: 5.86
• LOG S: -8.67
• 极化表面积: 85.86 Å^2
• 可自由旋转的化学键: 7