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

• ChemBase编号: 444331
• 分子式: C31H29N3O4S
• 平均质量: 539.64466
• 单一同位素质量: 539.18787742
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N(Cc1cc(c(cc1)OCCc1sccc1)OC)Cc1ncccc1
• Canonical SMILES: COc1cc(ccc1OCCc1cccs1)CN(C(=O)c1cn(C)c2c(c1=O)cccc2)Cc1ccccn1
• InChI: InChI=1S/C31H29N3O4S/c1-33-21-26(30(35)25-10-3-4-11-27(25)33)31(36)34(20-23-8-5-6-15-32-23)19-22-12-13-28(29(18-22)37-2)38-16-14-24-9-7-17-39-24/h3-13,15,17-18,21H,14,16,19-20H2,1-2H3
• InChIKey: AVVNGCGBCFVEMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-1-methyl-4-oxo-N-(pyridin-2-ylmethyl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-1-methyl-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
• 别名: N-{3-methoxy-4-[2-(2-thienyl)ethoxy]benzyl}-1-methyl-4-oxo-N-(2-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): 4.9192705
• LogD (pH = 7.4): 4.9367065
• Log P: 4.936934
• 摩尔折射率: 152.7838 cm^3
• 极化性: 57.971115 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -5.72
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 9