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

• ChemBase编号: 498714
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: n1c(oc(c1CNC(=O)c1noc(c1)CCC)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)CCc1cccnc1
• InChI: InChI=1S/C26H27N5O4/c1-3-6-21-14-22(31-35-21)25(33)28-16-23-17(2)34-26(30-23)19-8-4-9-20(13-19)29-24(32)11-10-18-7-5-12-27-15-18/h4-5,7-9,12-15H,3,6,10-11,16H2,1-2H3,(H,28,33)(H,29,32)
• InChIKey: JWFSVDPQIWHVSX-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]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-{[5-methyl-2-(3-{[3-(3-pyridinyl)propanoyl]amino}phenyl)-1,3-oxazol-4-yl]methyl}-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.177855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1438086
• LogD (pH = 7.4): 3.234396
• Log P: 3.2357247
• 摩尔折射率: 142.4579 cm^3
• 极化性: 49.490345 Å^3
• 极化表面积: 123.15 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: 7
• 质子供体: 2
• Log P: 2.72
• LOG S: -7.37
• 极化表面积: 123.15 Å^2
• 可自由旋转的化学键: 8