1-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 855853
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: n1c(c(CN2CCC(=O)NCC2C)cc2c1cc(cc2)OC)c1sccc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN1CCC(=O)NCC1C)c1cccs1
• InChI: InChI=1S/C21H23N3O2S/c1-14-12-22-20(25)7-8-24(14)13-16-10-15-5-6-17(26-2)11-18(15)23-21(16)19-4-3-9-27-19/h3-6,9-11,14H,7-8,12-13H2,1-2H3,(H,22,25)
• InChIKey: ZSCARJLELKZBBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}-2-methyl-1,4-diazepan-5-one
• 别名: 1-{[7-methoxy-2-(2-thienyl)-3-quinolinyl]methyl}-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.455703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1930567
• LogD (pH = 7.4): 1.9367837
• Log P: 3.1016293
• 摩尔折射率: 106.592 cm^3
• 极化性: 43.990093 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.99
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4