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

• ChemBase编号: 409957
• 分子式: C28H24N4O3
• 平均质量: 464.51516
• 单一同位素质量: 464.18484065
• SMILES: n1c(oc(c1CNC(=O)c1cc(C#C)ccc1)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: C#Cc1cccc(c1)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)CCc1cccnc1
• InChI: InChI=1S/C28H24N4O3/c1-3-20-7-4-9-22(15-20)27(34)30-18-25-19(2)35-28(32-25)23-10-5-11-24(16-23)31-26(33)13-12-21-8-6-14-29-17-21/h1,4-11,14-17H,12-13,18H2,2H3,(H,30,34)(H,31,33)
• InChIKey: IOHSGPVCXKQGAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.757729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.377596
• LogD (pH = 7.4): 3.4681895
• Log P: 3.4695117
• 摩尔折射率: 142.2855 cm^3
• 极化性: 50.602688 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 2.88
• LOG S: -7.66
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 9