4-(2-methylpropyl)-1-(5-methylthiophene-2-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 367110
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: c1(C(=O)N2CCC(=O)N(CC2)CC(C)C)sc(cc1)C
• Canonical SMILES: CC(CN1CCN(CCC1=O)C(=O)c1ccc(s1)C)C
• InChI: InChI=1S/C15H22N2O2S/c1-11(2)10-17-9-8-16(7-6-14(17)18)15(19)13-5-4-12(3)20-13/h4-5,11H,6-10H2,1-3H3
• InChIKey: ZPFJVGXXQAFGRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylpropyl)-1-(5-methylthiophene-2-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(2-methylpropyl)-1-(5-methylthiophene-2-carbonyl)-1,4-diazepan-5-one
• 别名: 4-isobutyl-1-[(5-methyl-2-thienyl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2581642
• LogD (pH = 7.4): 2.2581642
• Log P: 2.2581642
• 摩尔折射率: 81.0508 cm^3
• 极化性: 30.671352 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.19
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2