methyl 3-[(pyridin-3-ylformamido)methyl]-5-[2-(thiophen-3-yl)acetamido]benzoate

• ChemBase编号: 742815
• 分子式: C21H19N3O4S
• 平均质量: 409.45826
• 单一同位素质量: 409.1096271
• SMILES: C(=O)(c1cnccc1)NCc1cc(C(=O)OC)cc(NC(=O)Cc2cscc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cccnc2)cc(c1)NC(=O)Cc1ccsc1
• InChI: InChI=1S/C21H19N3O4S/c1-28-21(27)17-7-15(11-23-20(26)16-3-2-5-22-12-16)8-18(10-17)24-19(25)9-14-4-6-29-13-14/h2-8,10,12-13H,9,11H2,1H3,(H,23,26)(H,24,25)
• InChIKey: FJZCSYRLYAJSBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(pyridin-3-ylformamido)methyl]-5-[2-(thiophen-3-yl)acetamido]benzoate
• IUPAC传统名: methyl 3-[(pyridin-3-ylformamido)methyl]-5-[2-(thiophen-3-yl)acetamido]benzoate
• 别名: methyl 3-{[(3-pyridinylcarbonyl)amino]methyl}-5-[(3-thienylacetyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 13.307708
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4052508
• LogD (pH = 7.4): 2.410267
• Log P: 2.410332
• 摩尔折射率: 111.2048 cm^3
• 极化性: 41.28354 Å^3
• 极化表面积: 97.39 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: 5
• 质子供体: 2
• Log P: 2.71
• LOG S: -5.93
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 7