N-{[6-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(thiophen-3-yl)acetamide

• ChemBase编号: 539473
• 分子式: C29H30N2O2S
• 平均质量: 470.6257
• 单一同位素质量: 470.20279921
• SMILES: c1(nc2c(cc1CN(C(=O)Cc1cscc1)CC1OCCC1)cc(cc2)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)c1ccccc1C)CN(C(=O)Cc1ccsc1)CC1CCCO1
• InChI: InChI=1S/C29H30N2O2S/c1-20-9-10-27-23(14-20)16-24(29(30-27)26-8-4-3-6-21(26)2)17-31(18-25-7-5-12-33-25)28(32)15-22-11-13-34-19-22/h3-4,6,8-11,13-14,16,19,25H,5,7,12,15,17-18H2,1-2H3
• InChIKey: ZAKNTHRZXVWOLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[6-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(thiophen-3-yl)acetamide
• 别名: N-{[6-methyl-2-(2-methylphenyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.3885455
• LogD (pH = 7.4): 6.3924313
• Log P: 6.392481
• 摩尔折射率: 137.7222 cm^3
• 极化性: 55.626377 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.47
• LOG S: -7.05
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7