methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-[(1,2,5-thiadiazol-3-ylformamido)methyl]benzoate

• ChemBase编号: 723076
• 分子式: C22H19ClN4O4S
• 平均质量: 470.92866
• 单一同位素质量: 470.08155379
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)c2nsnc2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)c1cnsn1)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H19ClN4O4S/c1-31-20(29)14-8-13(11-24-19(28)18-12-25-32-27-18)9-17(10-14)26-21(30)22(6-7-22)15-2-4-16(23)5-3-15/h2-5,8-10,12H,6-7,11H2,1H3,(H,24,28)(H,26,30)
• InChIKey: BWTJDZYOTWGFEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-[(1,2,5-thiadiazol-3-ylformamido)methyl]benzoate
• IUPAC传统名: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-[(1,2,5-thiadiazol-3-ylformamido)methyl]benzoate
• 别名: methyl 3-({[1-(4-chlorophenyl)cyclopropyl]carbonyl}amino)-5-{[(1,2,5-thiadiazol-3-ylcarbonyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 11.47655
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8551834
• LogD (pH = 7.4): 3.8551514
• Log P: 3.8551838
• 摩尔折射率: 122.7382 cm^3
• 极化性: 45.383537 Å^3
• 极化表面积: 110.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.31
• LOG S: -7.14
• 极化表面积: 110.28 Å^2
• 可自由旋转的化学键: 7