methyl 3-(2-methoxyacetamido)-5-[(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylformamido)methyl]benzoate

• ChemBase编号: 474087
• 分子式: C20H23N3O6
• 平均质量: 401.41312
• 单一同位素质量: 401.15868547
• SMILES: c1(noc2c1CCCC2)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)COC)c1
• Canonical SMILES: COCC(=O)Nc1cc(CNC(=O)c2noc3c2CCCC3)cc(c1)C(=O)OC
• InChI: InChI=1S/C20H23N3O6/c1-27-11-17(24)22-14-8-12(7-13(9-14)20(26)28-2)10-21-19(25)18-15-5-3-4-6-16(15)29-23-18/h7-9H,3-6,10-11H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: WGSNMDHHTRSZOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyacetamido)-5-[(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylformamido)methyl]benzoate
• IUPAC传统名: methyl 3-(2-methoxyacetamido)-5-[(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylformamido)methyl]benzoate
• 别名: methyl 3-[(methoxyacetyl)amino]-5-{[(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 12.205319
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8058445
• LogD (pH = 7.4): 1.8058385
• Log P: 1.8058447
• 摩尔折射率: 106.5711 cm^3
• 极化性: 39.034107 Å^3
• 极化表面积: 119.76 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: 7
• 质子供体: 2
• Log P: 1.81
• LOG S: -5.05
• 极化表面积: 119.76 Å^2
• 可自由旋转的化学键: 6