N-[4-chloro-3-({[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}amino)phenyl]-2-methoxyacetamide

• ChemBase编号: 721782
• 分子式: C15H18ClN5O3S
• 平均质量: 383.85312
• 单一同位素质量: 383.08188814
• SMILES: n1nc(sc1CCNC(=O)Nc1cc(NC(=O)COC)ccc1Cl)C
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)NCCc1nnc(s1)C)Cl
• InChI: InChI=1S/C15H18ClN5O3S/c1-9-20-21-14(25-9)5-6-17-15(23)19-12-7-10(3-4-11(12)16)18-13(22)8-24-2/h3-4,7H,5-6,8H2,1-2H3,(H,18,22)(H2,17,19,23)
• InChIKey: OSOWJJPORPUDSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-chloro-3-({[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}amino)phenyl]-2-methoxyacetamide
• IUPAC传统名: N-[4-chloro-3-({[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}amino)phenyl]-2-methoxyacetamide
• 别名: N-{4-chloro-3-[({[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]amino}carbonyl)amino]phenyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.975403
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7014802
• LogD (pH = 7.4): 0.70147234
• Log P: 0.7014833
• 摩尔折射率: 99.0265 cm^3
• 极化性: 35.92578 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.37
• LOG S: -3.17
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 7