2-ethyl-N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)butanamide

• ChemBase编号: 467273
• 分子式: C27H34N2O3
• 平均质量: 434.57046
• 单一同位素质量: 434.25694296
• SMILES: n1c(c(CN(C(=O)C(CC)CC)CCOC)cc2c1cc(cc2)OC)c1cc(ccc1)C
• Canonical SMILES: COCCN(C(=O)C(CC)CC)Cc1cc2ccc(cc2nc1c1cccc(c1)C)OC
• InChI: InChI=1S/C27H34N2O3/c1-6-20(7-2)27(30)29(13-14-31-4)18-23-16-21-11-12-24(32-5)17-25(21)28-26(23)22-10-8-9-19(3)15-22/h8-12,15-17,20H,6-7,13-14,18H2,1-5H3
• InChIKey: JWBYIYLJFUJDCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)butanamide
• IUPAC传统名: 2-ethyl-N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)butanamide
• 别名: 2-ethyl-N-(2-methoxyethyl)-N-{[7-methoxy-2-(3-methylphenyl)-3-quinolinyl]methyl}butanamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 5.7
• LOG S: -4.94
• 极化表面积: 51.66 Å^2

JChem

• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.7624116
• LogD (pH = 7.4): 5.773557
• Log P: 5.773701
• 摩尔折射率: 128.5087 cm^3
• 极化性: 52.564575 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 10