N-methyl-4-sulfamoyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)benzamide

• ChemBase编号: 681162
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(Cc2noc3c2CCCC3)C)cc1)N
• Canonical SMILES: CN(C(=O)c1ccc(cc1)S(=O)(=O)N)Cc1noc2c1CCCC2
• InChI: InChI=1S/C16H19N3O4S/c1-19(10-14-13-4-2-3-5-15(13)23-18-14)16(20)11-6-8-12(9-7-11)24(17,21)22/h6-9H,2-5,10H2,1H3,(H2,17,21,22)
• InChIKey: SKTBISJTOAQTEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-sulfamoyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)benzamide
• IUPAC传统名: N-methyl-4-sulfamoyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)benzamide
• 别名: 4-(aminosulfonyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.943128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2640923
• LogD (pH = 7.4): 1.2630073
• Log P: 1.2641073
• 摩尔折射率: 90.1338 cm^3
• 极化性: 34.263588 Å^3
• 极化表面积: 106.5 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: 1
• Log P: 0.32
• LOG S: -3.33
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 4