1-(4-sulfamoylphenyl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea

• ChemBase编号: 556028
• 分子式: C16H20N4O3S2
• 平均质量: 380.485
• 单一同位素质量: 380.09768252
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NCCc2nc3c(s2)CCCC3)cc1)N
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)N)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H20N4O3S2/c17-25(22,23)12-7-5-11(6-8-12)19-16(21)18-10-9-15-20-13-3-1-2-4-14(13)24-15/h5-8H,1-4,9-10H2,(H2,17,22,23)(H2,18,19,21)
• InChIKey: ZRAPXYVNYKQTMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.248348
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8583646
• LogD (pH = 7.4): 1.8586168
• Log P: 1.8591721
• 摩尔折射率: 97.4962 cm^3
• 极化性: 37.392097 Å^3
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.8
• LOG S: -4.37
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 5