methyl 3-{[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetamido]methyl}-5-(3-methoxybenzamido)benzoate

• ChemBase编号: 446173
• 分子式: C23H25N5O5
• 平均质量: 451.4751
• 单一同位素质量: 451.18556893
• SMILES: n1(nc(nc1C)C)CC(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2cc(OC)ccc2)c1
• Canonical SMILES: COc1cccc(c1)C(=O)Nc1cc(CNC(=O)Cn2nc(nc2C)C)cc(c1)C(=O)OC
• InChI: InChI=1S/C23H25N5O5/c1-14-25-15(2)28(27-14)13-21(29)24-12-16-8-18(23(31)33-4)10-19(9-16)26-22(30)17-6-5-7-20(11-17)32-3/h5-11H,12-13H2,1-4H3,(H,24,29)(H,26,30)
• InChIKey: DGKNFSTWEODCKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetamido]methyl}-5-(3-methoxybenzamido)benzoate
• IUPAC传统名: methyl 3-{[2-(dimethyl-1,2,4-triazol-1-yl)acetamido]methyl}-5-(3-methoxybenzamido)benzoate
• 别名: methyl 3-({[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]amino}methyl)-5-[(3-methoxybenzoyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.359563
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0051768
• LogD (pH = 7.4): 2.0059664
• Log P: 2.005981
• 摩尔折射率: 134.6387 cm^3
• 极化性: 45.7077 Å^3
• 极化表面积: 124.44 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: 8
• 质子供体: 2
• Log P: 2.07
• LOG S: -5.43
• 极化表面积: 124.44 Å^2
• 可自由旋转的化学键: 7