2-methyl-1-{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 359899
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: n1c(c(CN2CCC(=O)NCC2C)cc2c1c(ccc2)C)c1sccc1
• Canonical SMILES: O=C1NCC(N(CC1)Cc1cc2cccc(c2nc1c1cccs1)C)C
• InChI: InChI=1S/C21H23N3OS/c1-14-5-3-6-16-11-17(13-24-9-8-19(25)22-12-15(24)2)21(23-20(14)16)18-7-4-10-26-18/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,22,25)
• InChIKey: CXSZRFSLEVQLHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-1,4-diazepan-5-one
• 别名: 2-methyl-1-{[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.515294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8009646
• LogD (pH = 7.4): 2.526462
• Log P: 3.772722
• 摩尔折射率: 105.17 cm^3
• 极化性: 43.269016 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.05
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3