N-(1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}azepan-3-yl)cyclopropanesulfonamide

• ChemBase编号: 629246
• 分子式: C18H30N2O2S2
• 平均质量: 370.573
• 单一同位素质量: 370.17487021
• SMILES: S(=O)(=O)(C1CC1)NC1CN(Cc2sc(cc2)CC(C)C)CCCC1
• Canonical SMILES: CC(Cc1ccc(s1)CN1CCCCC(C1)NS(=O)(=O)C1CC1)C
• InChI: InChI=1S/C18H30N2O2S2/c1-14(2)11-16-6-7-17(23-16)13-20-10-4-3-5-15(12-20)19-24(21,22)18-8-9-18/h6-7,14-15,18-19H,3-5,8-13H2,1-2H3
• InChIKey: ONNZCGWVJZJSNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}azepan-3-yl)cyclopropanesulfonamide
• IUPAC传统名: N-(1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}azepan-3-yl)cyclopropanesulfonamide
• 别名: N-{1-[(5-isobutyl-2-thienyl)methyl]azepan-3-yl}cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.938004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3625846
• LogD (pH = 7.4): 3.128188
• Log P: 3.846519
• 摩尔折射率: 100.4861 cm^3
• 极化性: 40.06468 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.87
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6