3-(2-methanesulfonamidoethyl)-1-[3-methoxy-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 545325
• 分子式: C13H19N7O4S
• 平均质量: 369.39946
• 单一同位素质量: 369.12192312
• SMILES: n1(nnnc1C)c1cc(NC(=O)NCCNS(=O)(=O)C)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)NCCNS(=O)(=O)C)cc(c1)n1nnnc1C
• InChI: InChI=1S/C13H19N7O4S/c1-9-17-18-19-20(9)11-6-10(7-12(8-11)24-2)16-13(21)14-4-5-15-25(3,22)23/h6-8,15H,4-5H2,1-3H3,(H2,14,16,21)
• InChIKey: ZQBTUYFOMXOBDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methanesulfonamidoethyl)-1-[3-methoxy-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-(2-methanesulfonamidoethyl)-1-[3-methoxy-5-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-{2-[({[3-methoxy-5-(5-methyl-1H-tetrazol-1-yl)phenyl]amino}carbonyl)amino]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.50145
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.3791945
• LogD (pH = 7.4): -1.3792244
• Log P: -1.3791939
• 摩尔折射率: 93.3278 cm^3
• 极化性: 35.109894 Å^3
• 极化表面积: 140.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.35
• LOG S: -2.9
• 极化表面积: 140.13 Å^2
• 可自由旋转的化学键: 6