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

• ChemBase编号: 557047
• 分子式: C27H24N6O3
• 平均质量: 480.51786
• 单一同位素质量: 480.19098866
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NCc1nc(oc1C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cn1nc2c(n1)cccc2)NCc1nc(oc1C)c1ccc(cc1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C27H24N6O3/c1-18-24(16-28-26(35)17-33-31-22-9-5-6-10-23(22)32-33)30-27(36-18)20-11-13-21(14-12-20)29-25(34)15-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3,(H,28,35)(H,29,34)
• InChIKey: CACZQCMHQOGTED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)acetamide
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)acetamide
• 别名: 2-(2H-1,2,3-benzotriazol-2-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: 12.86985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4255128
• LogD (pH = 7.4): 3.4255166
• Log P: 3.425518
• 摩尔折射率: 157.0357 cm^3
• 极化性: 52.58082 Å^3
• 极化表面积: 114.94 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: 3.24
• LOG S: -6.81
• 极化表面积: 114.94 Å^2
• 可自由旋转的化学键: 8