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

• ChemBase编号: 703489
• 分子式: C29H29N3O4
• 平均质量: 483.55826
• 单一同位素质量: 483.21580642
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)N(Cc1ccccn1)Cc1cccc(c1)OCC1COCC1
• InChI: InChI=1S/C29H29N3O4/c1-31-18-26(28(33)25-10-2-3-11-27(25)31)29(34)32(17-23-8-4-5-13-30-23)16-21-7-6-9-24(15-21)36-20-22-12-14-35-19-22/h2-11,13,15,18,22H,12,14,16-17,19-20H2,1H3
• InChIKey: JTZDWTWJCYGOGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-oxo-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-4-oxo-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
• 别名: 1-methyl-4-oxo-N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]-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): 3.1697009
• LogD (pH = 7.4): 3.1871371
• Log P: 3.1873643
• 摩尔折射率: 138.5464 cm^3
• 极化性: 52.774757 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 0.55
• LOG S: -4.0
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8