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

• ChemBase编号: 348527
• 分子式: C28H26ClN3O3
• 平均质量: 487.97734
• 单一同位素质量: 487.16626939
• SMILES: n1c(oc(c1CNC(=O)CCc1c(Cl)cccc1)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(CCc1ccccc1Cl)NCc1nc(oc1C)c1ccc(cc1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C28H26ClN3O3/c1-19-25(18-30-26(33)16-13-21-9-5-6-10-24(21)29)32-28(35-19)22-11-14-23(15-12-22)31-27(34)17-20-7-3-2-4-8-20/h2-12,14-15H,13,16-18H2,1H3,(H,30,33)(H,31,34)
• InChIKey: VSBQMFIQJFLQMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.383026
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.120554
• LogD (pH = 7.4): 5.1205587
• Log P: 5.120559
• 摩尔折射率: 148.1263 cm^3
• 极化性: 52.847103 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.48
• LOG S: -7.8
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 9