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

• ChemBase编号: 356265
• 分子式: C28H24N4O3
• 平均质量: 464.51516
• 单一同位素质量: 464.18484065
• SMILES: n1c(oc(c1CNC(=O)C#Cc1ccccc1)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1cccc(c1)NC(=O)CCc1cccnc1)C#Cc1ccccc1
• InChI: InChI=1S/C28H24N4O3/c1-20-25(19-30-26(33)14-12-21-7-3-2-4-8-21)32-28(35-20)23-10-5-11-24(17-23)31-27(34)15-13-22-9-6-16-29-18-22/h2-11,16-18H,13,15,19H2,1H3,(H,30,33)(H,31,34)
• InChIKey: VAJCSKPSHIVYKS-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]-3-phenylprop-2-ynamide
• IUPAC传统名: N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]-3-phenylprop-2-ynamide
• 别名: N-{[5-methyl-2-(3-{[3-(3-pyridinyl)propanoyl]amino}phenyl)-1,3-oxazol-4-yl]methyl}-3-phenyl-2-propynamide

理论计算性质

JChem

• Acid pKa: 12.911985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7481356
• LogD (pH = 7.4): 3.8387282
• Log P: 3.8400517
• 摩尔折射率: 142.2473 cm^3
• 极化性: 50.82167 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: 2.9
• LOG S: -8.03
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 9