N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 448373
• 分子式: C27H23N3O5
• 平均质量: 469.48862
• 单一同位素质量: 469.16377085
• SMILES: n1c(oc(c1CNC(=O)c1cc2c(OCO2)cc1)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C27H23N3O5/c1-17-22(15-28-26(32)20-9-12-23-24(14-20)34-16-33-23)30-27(35-17)19-7-10-21(11-8-19)29-25(31)13-18-5-3-2-4-6-18/h2-12,14H,13,15-16H2,1H3,(H,28,32)(H,29,31)
• InChIKey: HECQIXWVKSFLCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[(5-methyl-2-{4-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.369751
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7150087
• LogD (pH = 7.4): 3.7150133
• Log P: 3.7150137
• 摩尔折射率: 140.436 cm^3
• 极化性: 49.553936 Å^3
• 极化表面积: 102.69 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: 3.33
• LOG S: -6.82
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 7