2-(4-fluorophenyl)-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 735669
• 分子式: C28H27FN2O2S
• 平均质量: 474.5895832
• 单一同位素质量: 474.17772733
• SMILES: n1c(c(CN(C(=O)Cc2ccc(F)cc2)CC2OCCC2)cc2c1cc(cc2)C)c1sccc1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N(Cc1cc2ccc(cc2nc1c1cccs1)C)CC1CCCO1
• InChI: InChI=1S/C28H27FN2O2S/c1-19-6-9-21-16-22(28(30-25(21)14-19)26-5-3-13-34-26)17-31(18-24-4-2-12-33-24)27(32)15-20-7-10-23(29)11-8-20/h3,5-11,13-14,16,24H,2,4,12,15,17-18H2,1H3
• InChIKey: LBXMDHOGIWOTBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-(4-fluorophenyl)-N-{[7-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.017479
• LogD (pH = 7.4): 6.018455
• Log P: 6.0184674
• 摩尔折射率: 132.6815 cm^3
• 极化性: 53.472538 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: 5.66
• LOG S: -7.25
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7