N-benzyl[(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)amino]sulfonamide

• ChemBase编号: 719079
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: c1(=O)n(c2c(n1C)cc(NS(=O)(=O)NCc1ccccc1)c(c2)OC)C
• Canonical SMILES: COc1cc2n(C)c(=O)n(c2cc1NS(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C17H20N4O4S/c1-20-14-9-13(16(25-3)10-15(14)21(2)17(20)22)19-26(23,24)18-11-12-7-5-4-6-8-12/h4-10,18-19H,11H2,1-3H3
• InChIKey: OIJUJWVDBRJFMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl[(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)amino]sulfonamide
• IUPAC传统名: N-benzyl[(6-methoxy-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)amino]sulfonamide
• 别名: N-benzyl-N'-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)sulfamide

理论计算性质

JChem

• Acid pKa: 8.730647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9427447
• LogD (pH = 7.4): 0.92545307
• Log P: 0.9429709
• 摩尔折射率: 97.657 cm^3
• 极化性: 38.263508 Å^3
• 极化表面积: 90.98 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: 2.03
• LOG S: -3.68
• 极化表面积: 94.36 Å^2
• 可自由旋转的化学键: 4