5-[4-(1,4-diazepan-1-ylmethyl)phenyl]thiophene-2-sulfonamide

• ChemBase编号: 430782
• 分子式: C16H21N3O2S2
• 平均质量: 351.48684
• 单一同位素质量: 351.10751893
• SMILES: S(=O)(=O)(c1sc(cc1)c1ccc(CN2CCCNCC2)cc1)N
• Canonical SMILES: NS(=O)(=O)c1ccc(s1)c1ccc(cc1)CN1CCNCCC1
• InChI: InChI=1S/C16H21N3O2S2/c17-23(20,21)16-7-6-15(22-16)14-4-2-13(3-5-14)12-19-10-1-8-18-9-11-19/h2-7,18H,1,8-12H2,(H2,17,20,21)
• InChIKey: IUKUMGGPBXHUQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1,4-diazepan-1-ylmethyl)phenyl]thiophene-2-sulfonamide
• IUPAC传统名: 5-[4-(1,4-diazepan-1-ylmethyl)phenyl]thiophene-2-sulfonamide
• 别名: 5-[4-(1,4-diazepan-1-ylmethyl)phenyl]thiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.927512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.323934
• LogD (pH = 7.4): -0.9612873
• Log P: 0.6902848
• 摩尔折射率: 93.5654 cm^3
• 极化性: 38.60215 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -1.87
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4