3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(3-methanesulfonamido-4-methoxyphenyl)urea

• ChemBase编号: 397395
• 分子式: C13H18N6O4S2
• 平均质量: 386.44982
• 单一同位素质量: 386.08309509
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCc2sc(nn2)N)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)NC(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C13H18N6O4S2/c1-23-10-4-3-8(7-9(10)19-25(2,21)22)16-13(20)15-6-5-11-17-18-12(14)24-11/h3-4,7,19H,5-6H2,1-2H3,(H2,14,18)(H2,15,16,20)
• InChIKey: CJNSHZWGOXYVLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(3-methanesulfonamido-4-methoxyphenyl)urea
• IUPAC传统名: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(3-methanesulfonamido-4-methoxyphenyl)urea
• 别名: N-{5-[({[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]amino}carbonyl)amino]-2-methoxyphenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.4941354
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -1.0223049
• LogD (pH = 7.4): -1.2367815
• Log P: -1.018423
• 摩尔折射率: 95.7847 cm^3
• 极化性: 35.717968 Å^3
• 极化表面积: 148.33 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: 6
• 质子供体: 4
• Log P: -0.05
• LOG S: -3.29
• 极化表面积: 148.33 Å^2
• 可自由旋转的化学键: 6