1-[4-(4-ethyl-5-methylthiophene-3-carbonyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 335439
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: c1(C(=O)N2CCN(C(=O)C)CCC2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C15H22N2O2S/c1-4-13-11(2)20-10-14(13)15(19)17-7-5-6-16(8-9-17)12(3)18/h10H,4-9H2,1-3H3
• InChIKey: WAKMQFVSRNJIJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-ethyl-5-methylthiophene-3-carbonyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(4-ethyl-5-methylthiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-acetyl-4-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7895045
• LogD (pH = 7.4): 1.7895048
• Log P: 1.7895048
• 摩尔折射率: 81.9208 cm^3
• 极化性: 30.584244 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.99
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1