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

• ChemBase编号: 666894
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1CCC(=O)NCC1)c1sccc1
• Canonical SMILES: O=C1NCCN(CC1)Cc1cc2cccc(c2nc1c1cccs1)C
• InChI: InChI=1S/C20H21N3OS/c1-14-4-2-5-15-12-16(13-23-9-7-18(24)21-8-10-23)20(22-19(14)15)17-6-3-11-25-17/h2-6,11-12H,7-10,13H2,1H3,(H,21,24)
• InChIKey: SYHLFVXXOBVONT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.483788
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56410193
• LogD (pH = 7.4): 2.329069
• Log P: 3.3561468
• 摩尔折射率: 100.7512 cm^3
• 极化性: 41.422543 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: 2.07
• LOG S: -3.53
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3