N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 742829
• 分子式: C34H34N4O5
• 平均质量: 578.65756
• 单一同位素质量: 578.25292021
• SMILES: n1c(c(CN(C(=O)c2ccc(n3nccc3)cc2)CC2OCCC2)cc2c1cc(c(c2)OC)OC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(OC)c(cc2cc1CN(C(=O)c1ccc(cc1)n1cccn1)CC1CCCO1)OC
• InChI: InChI=1S/C34H34N4O5/c1-40-28-8-4-7-24(18-28)33-26(17-25-19-31(41-2)32(42-3)20-30(25)36-33)21-37(22-29-9-5-16-43-29)34(39)23-10-12-27(13-11-23)38-15-6-14-35-38/h4,6-8,10-15,17-20,29H,5,9,16,21-22H2,1-3H3
• InChIKey: LLPYDUJRCVKCGG-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}-N-(oxolan-2-ylmethyl)-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-4-(pyrazol-1-yl)benzamide
• 别名: N-{[6,7-dimethoxy-2-(3-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): 5.203765
• LogD (pH = 7.4): 5.217655
• Log P: 5.2178354
• 摩尔折射率: 164.2339 cm^3
• 极化性: 65.978325 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: 5.97
• LOG S: -5.99
• 极化表面积: 87.94 Å^2
• 可自由旋转的化学键: 7