1-methyl-N-{[4-(2-methylpropoxy)phenyl]methyl}-4-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 360489
• 分子式: C28H29N3O3
• 平均质量: 455.54816
• 单一同位素质量: 455.2208918
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)c1cn(C)c2c(c1=O)cccc2)Cc1ccncc1)C
• InChI: InChI=1S/C28H29N3O3/c1-20(2)19-34-23-10-8-21(9-11-23)16-31(17-22-12-14-29-15-13-22)28(33)25-18-30(3)26-7-5-4-6-24(26)27(25)32/h4-15,18,20H,16-17,19H2,1-3H3
• InChIKey: GBQJSZQTMBUBBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[4-(2-methylpropoxy)phenyl]methyl}-4-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-N-{[4-(2-methylpropoxy)phenyl]methyl}-4-oxo-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide
• 别名: N-(4-isobutoxybenzyl)-1-methyl-4-oxo-N-(4-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): 4.2218194
• LogD (pH = 7.4): 4.329801
• Log P: 4.331421
• 摩尔折射率: 134.2191 cm^3
• 极化性: 50.97262 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -4.44
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7