N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]furan-3-carboxamide

• ChemBase编号: 857887
• 分子式: C24H22N4O4
• 平均质量: 430.45588
• 单一同位素质量: 430.1641052
• SMILES: n1c(oc(c1CNC(=O)c1cocc1)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1cocc1)CCc1cccnc1
• InChI: InChI=1S/C24H22N4O4/c1-16-21(14-26-23(30)19-9-11-31-15-19)28-24(32-16)18-5-2-6-20(12-18)27-22(29)8-7-17-4-3-10-25-13-17/h2-6,9-13,15H,7-8,14H2,1H3,(H,26,30)(H,27,29)
• InChIKey: WSWWYTIUQAGBTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]furan-3-carboxamide
• IUPAC传统名: N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]furan-3-carboxamide
• 别名: N-{[5-methyl-2-(3-{[3-(3-pyridinyl)propanoyl]amino}phenyl)-1,3-oxazol-4-yl]methyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 13.522327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.367006
• LogD (pH = 7.4): 2.4575996
• Log P: 2.4589221
• 摩尔折射率: 129.6266 cm^3
• 极化性: 44.912926 Å^3
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.79
• LOG S: -6.12
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 8