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

• ChemBase编号: 352142
• 分子式: C24H23N5O4
• 平均质量: 445.47052
• 单一同位素质量: 445.17500424
• SMILES: n1c(oc(c1CNC(=O)c1noc(c1)C)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1noc(c1)C)CCc1cccnc1
• InChI: InChI=1S/C24H23N5O4/c1-15-11-20(29-33-15)23(31)26-14-21-16(2)32-24(28-21)18-6-3-7-19(12-18)27-22(30)9-8-17-5-4-10-25-13-17/h3-7,10-13H,8-9,14H2,1-2H3,(H,26,31)(H,27,30)
• InChIKey: SGALFLNAMRQWAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.195673
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1767175
• LogD (pH = 7.4): 2.2673051
• Log P: 2.2686336
• 摩尔折射率: 133.3329 cm^3
• 极化性: 45.81842 Å^3
• 极化表面积: 123.15 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: 7
• 质子供体: 2
• Log P: 1.66
• LOG S: -6.61
• 极化表面积: 123.15 Å^2
• 可自由旋转的化学键: 8