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

• ChemBase编号: 636399
• 分子式: C25H24N4O5
• 平均质量: 460.48186
• 单一同位素质量: 460.17466989
• SMILES: n1c(oc(c1CNC(=O)c1oc(cc1)OC)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: COc1ccc(o1)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)CCc1cccnc1
• InChI: InChI=1S/C25H24N4O5/c1-16-20(15-27-24(31)21-9-11-23(32-2)34-21)29-25(33-16)18-6-3-7-19(13-18)28-22(30)10-8-17-5-4-12-26-14-17/h3-7,9,11-14H,8,10,15H2,1-2H3,(H,27,31)(H,28,30)
• InChIKey: ORACIMAQBOGMCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.507174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.218627
• LogD (pH = 7.4): 2.3092203
• Log P: 2.310543
• 摩尔折射率: 135.2206 cm^3
• 极化性: 47.45427 Å^3
• 极化表面积: 119.49 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: 7
• 质子供体: 2
• Log P: 1.99
• LOG S: -6.89
• 极化表面积: 119.49 Å^2
• 可自由旋转的化学键: 8