methyl 3-{[(2-methyl-1,3-thiazol-4-yl)formamido]methyl}-5-(2-phenylacetamido)benzoate

• ChemBase编号: 359130
• 分子式: C22H21N3O4S
• 平均质量: 423.48484
• 单一同位素质量: 423.12527717
• SMILES: c1(nc(sc1)C)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)Cc2ccccc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2csc(n2)C)cc(c1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C22H21N3O4S/c1-14-24-19(13-30-14)21(27)23-12-16-8-17(22(28)29-2)11-18(9-16)25-20(26)10-15-6-4-3-5-7-15/h3-9,11,13H,10,12H2,1-2H3,(H,23,27)(H,25,26)
• InChIKey: SJUVQPQWZWINDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(2-methyl-1,3-thiazol-4-yl)formamido]methyl}-5-(2-phenylacetamido)benzoate
• IUPAC传统名: methyl 3-{[(2-methyl-1,3-thiazol-4-yl)formamido]methyl}-5-(2-phenylacetamido)benzoate
• 别名: methyl 3-({[(2-methyl-1,3-thiazol-4-yl)carbonyl]amino}methyl)-5-[(phenylacetyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 13.4592705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0152674
• LogD (pH = 7.4): 3.01527
• Log P: 3.0152702
• 摩尔折射率: 115.533 cm^3
• 极化性: 43.07358 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: 3.76
• LOG S: -6.65
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 7