N-({3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-1-methyl-4-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 609590
• 分子式: C32H28FN3O4
• 平均质量: 537.5808232
• 单一同位素质量: 537.20638461
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N(Cc1cc(OCc2c(F)cccc2)c(cc1)OC)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1OCc1ccccc1F)CN(C(=O)c1cn(C)c2c(c1=O)cccc2)Cc1ccncc1
• InChI: InChI=1S/C32H28FN3O4/c1-35-20-26(31(37)25-8-4-6-10-28(25)35)32(38)36(18-22-13-15-34-16-14-22)19-23-11-12-29(39-2)30(17-23)40-21-24-7-3-5-9-27(24)33/h3-17,20H,18-19,21H2,1-2H3
• InChIKey: LPSCVTRTVWTABP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-1-methyl-4-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-({3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-1-methyl-4-oxo-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide
• 别名: N-{3-[(2-fluorobenzyl)oxy]-4-methoxybenzyl}-1-methyl-4-oxo-N-(4-pyridinylmethyl)-1,4-dihydro-3-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.68702
• LogD (pH = 7.4): 4.7950015
• Log P: 4.7966213
• 摩尔折射率: 151.7671 cm^3
• 极化性: 57.206394 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -5.67
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8