3-(1,4-diazepane-1-carbonyl)-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 314263
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(NCc1ncccc1)c1cc(C(=O)N2CCCNCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1ccccn1)N1CCNCCC1
• InChI: InChI=1S/C18H22N4O3S/c23-18(22-11-4-8-19-10-12-22)15-5-3-7-17(13-15)26(24,25)21-14-16-6-1-2-9-20-16/h1-3,5-7,9,13,19,21H,4,8,10-12,14H2
• InChIKey: KRMAVDHKPOABSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,4-diazepane-1-carbonyl)-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-(1,4-diazepane-1-carbonyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
• 别名: 3-(1,4-diazepan-1-ylcarbonyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.88656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6814847
• LogD (pH = 7.4): -1.0322729
• Log P: 0.013404524
• 摩尔折射率: 99.5387 cm^3
• 极化性: 38.991592 Å^3
• 极化表面积: 91.4 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: 5
• 质子供体: 2
• Log P: -0.28
• LOG S: -1.7
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4