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

• ChemBase编号: 435062
• 分子式: C25H24N4O3S
• 平均质量: 460.54806
• 单一同位素质量: 460.15691165
• SMILES: n1c(oc(c1CNC(=O)Cc1sccc1)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)Cc1cccs1)CCc1cccnc1
• InChI: InChI=1S/C25H24N4O3S/c1-17-22(16-27-24(31)14-21-8-4-12-33-21)29-25(32-17)19-6-2-7-20(13-19)28-23(30)10-9-18-5-3-11-26-15-18/h2-8,11-13,15H,9-10,14,16H2,1H3,(H,27,31)(H,28,30)
• InChIKey: YDWGMEKHQHPSLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.355011
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1198072
• LogD (pH = 7.4): 3.2104006
• Log P: 3.2117233
• 摩尔折射率: 138.0545 cm^3
• 极化性: 48.743954 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: 2.38
• LOG S: -6.69
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 9