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

• ChemBase编号: 401002
• 分子式: C27H24N4O4
• 平均质量: 468.50386
• 单一同位素质量: 468.17975527
• SMILES: n1c(oc(c1CNC(=O)C(=O)c1ccccc1)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1oc(c(n1)CNC(=O)C(=O)c1ccccc1)C)CCc1cccnc1
• InChI: InChI=1S/C27H24N4O4/c1-18-23(17-29-26(34)25(33)20-8-3-2-4-9-20)31-27(35-18)21-10-5-11-22(15-21)30-24(32)13-12-19-7-6-14-28-16-19/h2-11,14-16H,12-13,17H2,1H3,(H,29,34)(H,30,32)
• InChIKey: QMNSYIAFTCGFLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 50.13654 Å^3
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 11.661532
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.086419
• LogD (pH = 7.4): 3.176992
• Log P: 3.1783354
• 摩尔折射率: 142.0547 cm^3

Provided by Chembridge

• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 2
• Log P: 2.49
• LOG S: -6.83