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

• ChemBase编号: 672251
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1CCN(C(=O)C)CCC1)c1sccc1
• Canonical SMILES: CC(=O)N1CCCN(CC1)Cc1cc2cccc(c2nc1c1cccs1)C
• InChI: InChI=1S/C22H25N3OS/c1-16-6-3-7-18-14-19(22(23-21(16)18)20-8-4-13-27-20)15-24-9-5-10-25(12-11-24)17(2)26/h3-4,6-8,13-14H,5,9-12,15H2,1-2H3
• InChIKey: CYWGZQTZGKXNMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.891572
• LogD (pH = 7.4): 2.665718
• Log P: 3.529916
• 摩尔折射率: 110.404 cm^3
• 极化性: 45.11554 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.46
• LOG S: -4.92
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3