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

• ChemBase编号: 354993
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: n1c(oc(c1CNC(=O)CCC(C)C)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: CC(CCC(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)CCc1cccnc1)C
• InChI: InChI=1S/C25H30N4O3/c1-17(2)9-11-23(30)27-16-22-18(3)32-25(29-22)20-7-4-8-21(14-20)28-24(31)12-10-19-6-5-13-26-15-19/h4-8,13-15,17H,9-12,16H2,1-3H3,(H,27,30)(H,28,31)
• InChIKey: XWIQUIBPIYZCSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.823369
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2492783
• LogD (pH = 7.4): 3.339872
• Log P: 3.3411944
• 摩尔折射率: 134.8202 cm^3
• 极化性: 47.858677 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.72
• LOG S: -6.39
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 9