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

• ChemBase编号: 461546
• 分子式: C28H25N5O3
• 平均质量: 479.5298
• 单一同位素质量: 479.19573969
• SMILES: n1c(oc(c1CNC(=O)Cn1cnc2c1cccc2)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C28H25N5O3/c1-19-24(16-29-27(35)17-33-18-30-23-9-5-6-10-25(23)33)32-28(36-19)21-11-13-22(14-12-21)31-26(34)15-20-7-3-2-4-8-20/h2-14,18H,15-17H2,1H3,(H,29,35)(H,31,34)
• InChIKey: OCFVSHIXEORCHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.019889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.146701
• LogD (pH = 7.4): 3.4166996
• Log P: 3.422115
• 摩尔折射率: 147.3047 cm^3
• 极化性: 53.465874 Å^3
• 极化表面积: 102.05 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: 3.1
• LOG S: -7.17
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 8