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

• ChemBase编号: 474936
• 分子式: C24H24N6O3
• 平均质量: 444.48576
• 单一同位素质量: 444.19098866
• SMILES: n1c(oc(c1CNC(=O)CCn1ncnc1)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccc(cc1)NC(=O)Cc1ccccc1)CCn1cncn1
• InChI: InChI=1S/C24H24N6O3/c1-17-21(14-26-22(31)11-12-30-16-25-15-27-30)29-24(33-17)19-7-9-20(10-8-19)28-23(32)13-18-5-3-2-4-6-18/h2-10,15-16H,11-14H2,1H3,(H,26,31)(H,28,32)
• InChIKey: LKCDVMXZNFQZRR-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)-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[(5-methyl-2-{4-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.193618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.890286
• LogD (pH = 7.4): 1.8905301
• Log P: 1.8905339
• 摩尔折射率: 146.2744 cm^3
• 极化性: 46.920986 Å^3
• 极化表面积: 114.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.62
• LOG S: -5.71
• 极化表面积: 114.94 Å^2
• 可自由旋转的化学键: 9