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

• ChemBase编号: 528125
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: c1(noc2c1CCCC2)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)CC)c1
• Canonical SMILES: CCC(=O)Nc1cc(CNC(=O)c2noc3c2CCCC3)cc(c1)C(=O)OC
• InChI: InChI=1S/C20H23N3O5/c1-3-17(24)22-14-9-12(8-13(10-14)20(26)27-2)11-21-19(25)18-15-6-4-5-7-16(15)28-23-18/h8-10H,3-7,11H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: WTSZZWKRIFRXGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.412208
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.680502
• LogD (pH = 7.4): 2.6804984
• Log P: 2.6805022
• 摩尔折射率: 104.7446 cm^3
• 极化性: 38.29672 Å^3
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.69
• LOG S: -5.66
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 5