N-cyclopropyl-3-(2-methoxyphenyl)-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}propanamide

• ChemBase编号: 590129
• 分子式: C28H28N2O2S
• 平均质量: 456.59912
• 单一同位素质量: 456.18714915
• SMILES: n1c(c(CN(C2CC2)C(=O)CCc2c(OC)cccc2)cc2c1cc(cc2)C)c1sccc1
• Canonical SMILES: COc1ccccc1CCC(=O)N(C1CC1)Cc1cc2ccc(cc2nc1c1cccs1)C
• InChI: InChI=1S/C28H28N2O2S/c1-19-9-10-21-17-22(28(29-24(21)16-19)26-8-5-15-33-26)18-30(23-12-13-23)27(31)14-11-20-6-3-4-7-25(20)32-2/h3-10,15-17,23H,11-14,18H2,1-2H3
• InChIKey: MIDDVOSWIIXEGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(2-methoxyphenyl)-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}propanamide
• IUPAC传统名: N-cyclopropyl-3-(2-methoxyphenyl)-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}propanamide
• 别名: N-cyclopropyl-3-(2-methoxyphenyl)-N-{[7-methyl-2-(2-thienyl)-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.2086496
• LogD (pH = 7.4): 6.209626
• Log P: 6.2096386
• 摩尔折射率: 132.4858 cm^3
• 极化性: 53.863735 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.41
• LOG S: -6.81
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7