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

• ChemBase编号: 720778
• 分子式: C27H26N4O3
• 平均质量: 454.52034
• 单一同位素质量: 454.20049071
• SMILES: c1(nc(c(o1)C)CNC(=O)CCc1ccncc1)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccccc1NC(=O)Cc1ccccc1)CCc1ccncc1
• InChI: InChI=1S/C27H26N4O3/c1-19-24(18-29-25(32)12-11-20-13-15-28-16-14-20)31-27(34-19)22-9-5-6-10-23(22)30-26(33)17-21-7-3-2-4-8-21/h2-10,13-16H,11-12,17-18H2,1H3,(H,29,32)(H,30,33)
• InChIKey: ZMVPTCOZFQJVNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.578304
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1822731
• LogD (pH = 7.4): 3.2970982
• Log P: 3.298842
• 摩尔折射率: 141.1646 cm^3
• 极化性: 50.089703 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -6.27
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 9