3-(1,4-diazepane-1-carbonyl)-N-(thiophen-3-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 414388
• 分子式: C17H21N3O3S2
• 平均质量: 379.49694
• 单一同位素质量: 379.10243355
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCCNCC2)ccc1)NCc1cscc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1ccsc1)N1CCNCCC1
• InChI: InChI=1S/C17H21N3O3S2/c21-17(20-8-2-6-18-7-9-20)15-3-1-4-16(11-15)25(22,23)19-12-14-5-10-24-13-14/h1,3-5,10-11,13,18-19H,2,6-9,12H2
• InChIKey: PYEXYJRAZCMGAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,4-diazepane-1-carbonyl)-N-(thiophen-3-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-(1,4-diazepane-1-carbonyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide
• 别名: 3-(1,4-diazepan-1-ylcarbonyl)-N-(3-thienylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.891173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7478738
• LogD (pH = 7.4): -0.11542016
• Log P: 0.93054175
• 摩尔折射率: 99.3236 cm^3
• 极化性: 38.563446 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.73
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4