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

• ChemBase编号: 353883
• 分子式: C31H26FN3O3
• 平均质量: 507.5548432
• 单一同位素质量: 507.19581993
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N(Cc1cnccc1)Cc1ccc(OCc2ccc(F)cc2)cc1
• Canonical SMILES: Fc1ccc(cc1)COc1ccc(cc1)CN(C(=O)c1cn(C)c2c(c1=O)cccc2)Cc1cccnc1
• InChI: InChI=1S/C31H26FN3O3/c1-34-20-28(30(36)27-6-2-3-7-29(27)34)31(37)35(19-24-5-4-16-33-17-24)18-22-10-14-26(15-11-22)38-21-23-8-12-25(32)13-9-23/h2-17,20H,18-19,21H2,1H3
• InChIKey: KVNCBXAKUBJTON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.882037
• LogD (pH = 7.4): 4.9532833
• Log P: 4.954293
• 摩尔折射率: 145.3039 cm^3
• 极化性: 54.68319 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -5.64
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8