N-cyclopropyl-4-fluoro-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}benzamide

• ChemBase编号: 689624
• 分子式: C30H29FN2O4
• 平均质量: 500.5606632
• 单一同位素质量: 500.21113564
• SMILES: n1c(c(CN(C(=O)c2ccc(cc2)F)C2CC2)cc2c1cc(c(c2OC)OC)OC)c1c(C)cccc1
• Canonical SMILES: COc1cc2nc(c(cc2c(c1OC)OC)CN(C(=O)c1ccc(cc1)F)C1CC1)c1ccccc1C
• InChI: InChI=1S/C30H29FN2O4/c1-18-7-5-6-8-23(18)27-20(15-24-25(32-27)16-26(35-2)29(37-4)28(24)36-3)17-33(22-13-14-22)30(34)19-9-11-21(31)12-10-19/h5-12,15-16,22H,13-14,17H2,1-4H3
• InChIKey: MWAFSUYQMUZZAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-fluoro-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}benzamide
• IUPAC传统名: N-cyclopropyl-4-fluoro-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}benzamide
• 别名: N-cyclopropyl-4-fluoro-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)-3-quinolinyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.7811832
• LogD (pH = 7.4): 5.834392
• Log P: 5.835116
• 摩尔折射率: 140.0863 cm^3
• 极化性: 55.920334 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.39
• LOG S: -5.73
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5