2-(5-acetylthiophen-3-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 584882
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(scc(c1)CC(=O)N1CCN(c2cc(ncc2)C)CCC1)C(=O)C
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H23N3O2S/c1-14-10-17(4-5-20-14)21-6-3-7-22(9-8-21)19(24)12-16-11-18(15(2)23)25-13-16/h4-5,10-11,13H,3,6-9,12H2,1-2H3
• InChIKey: MJEJLKSXYGMUJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-(4-{2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.921624
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.014106798
• LogD (pH = 7.4): 0.18084045
• Log P: 1.4338298
• 摩尔折射率: 100.1225 cm^3
• 极化性: 37.708775 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.17
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4