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

• ChemBase编号: 859089
• 分子式: C34H34N4O5
• 平均质量: 578.65756
• 单一同位素质量: 578.25292021
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN(C(=O)c1ccc(n2nccc2)cc1)CC1OCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(OC)ccc(c2cc1CN(C(=O)c1ccc(cc1)n1cccn1)CC1CCCO1)OC
• InChI: InChI=1S/C34H34N4O5/c1-40-29-10-5-4-9-27(29)32-24(20-28-30(41-2)15-16-31(42-3)33(28)36-32)21-37(22-26-8-6-19-43-26)34(39)23-11-13-25(14-12-23)38-18-7-17-35-38/h4-5,7,9-18,20,26H,6,8,19,21-22H2,1-3H3
• InChIKey: IALZQWYCZFCMNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-4-(pyrazol-1-yl)benzamide
• 别名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)-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): 5.217718
• LogD (pH = 7.4): 5.217834
• Log P: 5.2178354
• 摩尔折射率: 164.2339 cm^3
• 极化性: 65.991234 Å^3
• 极化表面积: 87.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 5.76
• LOG S: -7.07
• 极化表面积: 87.94 Å^2
• 可自由旋转的化学键: 7