methyl 3-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)acetamido]methyl}-5-[(2E)-3-phenylprop-2-enamido]benzoate

• ChemBase编号: 561240
• 分子式: C23H23N5O4
• 平均质量: 433.45982
• 单一同位素质量: 433.17500424
• SMILES: n1c([nH]nc1C)CC(=O)NCc1cc(C(=O)OC)cc(NC(=O)/C=C/c2ccccc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)Cc2[nH]nc(n2)C)cc(c1)NC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C23H23N5O4/c1-15-25-20(28-27-15)13-22(30)24-14-17-10-18(23(31)32-2)12-19(11-17)26-21(29)9-8-16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3,(H,24,30)(H,26,29)(H,25,27,28)/b9-8+
• InChIKey: LYEGCYVDXSPQPA-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)acetamido]methyl}-5-[(2E)-3-phenylprop-2-enamido]benzoate
• IUPAC传统名: methyl 3-{[2-(5-methyl-2H-1,2,4-triazol-3-yl)acetamido]methyl}-5-[(2E)-3-phenylprop-2-enamido]benzoate
• 别名: methyl 3-({[(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]amino}methyl)-5-{[(2E)-3-phenyl-2-propenoyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 7.8519
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.17995
• LogD (pH = 7.4): 3.0548155
• Log P: 3.181906
• 摩尔折射率: 122.9647 cm^3
• 极化性: 44.92835 Å^3
• 极化表面积: 126.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.06
• LOG S: -6.03
• 极化表面积: 126.07 Å^2
• 可自由旋转的化学键: 8