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

• ChemBase编号: 358921
• 分子式: C22H21N3O5
• 平均质量: 407.41924
• 单一同位素质量: 407.14812079
• SMILES: c1(C(=O)NCc2cc(C(=O)OC)cc(NC(=O)Cc3ccccc3)c2)c(nco1)C
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)c1ocnc1C)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C22H21N3O5/c1-14-20(30-13-24-14)21(27)23-12-16-8-17(22(28)29-2)11-18(9-16)25-19(26)10-15-6-4-3-5-7-15/h3-9,11,13H,10,12H2,1-2H3,(H,23,27)(H,25,26)
• InChIKey: CULUINFEFANTAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.006478
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8408248
• LogD (pH = 7.4): 1.8408155
• Log P: 1.8408251
• 摩尔折射率: 111.4343 cm^3
• 极化性: 41.285225 Å^3
• 极化表面积: 110.53 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: 6
• 质子供体: 2
• Log P: 2.11
• LOG S: -5.69
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 7