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

• ChemBase编号: 774173
• 分子式: C21H19N3O4S
• 平均质量: 409.45826
• 单一同位素质量: 409.1096271
• SMILES: c1(C(=O)OC)cc(NC(=O)Cc2cscc2)cc(c1)CNC(=O)c1ncccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccccn2)cc(c1)NC(=O)Cc1ccsc1
• InChI: InChI=1S/C21H19N3O4S/c1-28-21(27)16-8-15(12-23-20(26)18-4-2-3-6-22-18)9-17(11-16)24-19(25)10-14-5-7-29-13-14/h2-9,11,13H,10,12H2,1H3,(H,23,26)(H,24,25)
• InChIKey: JUASKKZDXAUXIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.45271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7961652
• LogD (pH = 7.4): 2.7961817
• Log P: 2.7961824
• 摩尔折射率: 110.8328 cm^3
• 极化性: 41.28833 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: 3.06
• LOG S: -6.18
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 7