methyl 3-(2-phenylacetamido)-5-[(1,2,5-thiadiazol-3-ylformamido)methyl]benzoate

• ChemBase编号: 585528
• 分子式: C20H18N4O4S
• 平均质量: 410.44632
• 单一同位素质量: 410.10487608
• SMILES: c1(nsnc1)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)Cc2ccccc2)c1
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)c1cnsn1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C20H18N4O4S/c1-28-20(27)15-7-14(11-21-19(26)17-12-22-29-24-17)8-16(10-15)23-18(25)9-13-5-3-2-4-6-13/h2-8,10,12H,9,11H2,1H3,(H,21,26)(H,23,25)
• InChIKey: ROXBIBTVLMGGJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-phenylacetamido)-5-[(1,2,5-thiadiazol-3-ylformamido)methyl]benzoate
• IUPAC传统名: methyl 3-(2-phenylacetamido)-5-[(1,2,5-thiadiazol-3-ylformamido)methyl]benzoate
• 别名: methyl 3-[(phenylacetyl)amino]-5-{[(1,2,5-thiadiazol-3-ylcarbonyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 11.480471
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.615864
• LogD (pH = 7.4): 2.6158323
• Log P: 2.6158645
• 摩尔折射率: 110.6601 cm^3
• 极化性: 40.517746 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: 3.25
• LOG S: -5.71
• 极化表面积: 110.28 Å^2
• 可自由旋转的化学键: 7