N-(2-{5-methyl-4-[(2-phenylpropanamido)methyl]-1,3-oxazol-2-yl}phenyl)-3-phenoxypropanamide

• ChemBase编号: 512537
• 分子式: C29H29N3O4
• 平均质量: 483.55826
• 单一同位素质量: 483.21580642
• SMILES: c1(nc(c(o1)C)CNC(=O)C(c1ccccc1)C)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1oc(c(n1)CNC(=O)C(c1ccccc1)C)C)CCOc1ccccc1
• InChI: InChI=1S/C29H29N3O4/c1-20(22-11-5-3-6-12-22)28(34)30-19-26-21(2)36-29(32-26)24-15-9-10-16-25(24)31-27(33)17-18-35-23-13-7-4-8-14-23/h3-16,20H,17-19H2,1-2H3,(H,30,34)(H,31,33)
• InChIKey: DKDVWABUMXVOFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-methyl-4-[(2-phenylpropanamido)methyl]-1,3-oxazol-2-yl}phenyl)-3-phenoxypropanamide
• IUPAC传统名: N-(2-{5-methyl-4-[(2-phenylpropanamido)methyl]-1,3-oxazol-2-yl}phenyl)-3-phenoxypropanamide
• 别名: N-[(5-methyl-2-{2-[(3-phenoxypropanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 12.629754
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.5345054
• LogD (pH = 7.4): 4.534506
• Log P: 4.5345087
• 摩尔折射率: 149.2346 cm^3
• 极化性: 53.509247 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.1
• LOG S: -7.01
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 10