3-methyl-1-(3-sulfamoylphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea

• ChemBase编号: 541809
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(c1cc(NC(=O)N(Cc2noc3c2CCCC3)C)ccc1)N
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Nc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C16H20N4O4S/c1-20(10-14-13-7-2-3-8-15(13)24-19-14)16(21)18-11-5-4-6-12(9-11)25(17,22)23/h4-6,9H,2-3,7-8,10H2,1H3,(H,18,21)(H2,17,22,23)
• InChIKey: BLIHFLMBDUMLAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(3-sulfamoylphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• IUPAC传统名: 3-methyl-1-(3-sulfamoylphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• 别名: 3-({[methyl(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)amino]carbonyl}amino)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.074167
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3176205
• LogD (pH = 7.4): 1.3168179
• Log P: 1.3176318
• 摩尔折射率: 94.5951 cm^3
• 极化性: 35.617 Å^3
• 极化表面积: 118.53 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: 0.14
• LOG S: -3.29
• 极化表面积: 118.53 Å^2
• 可自由旋转的化学键: 4