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

• ChemBase编号: 333841
• 分子式: C24H26N4O4
• 平均质量: 434.48764
• 单一同位素质量: 434.19540533
• SMILES: n1c(oc(c1CNC(=O)C1OCCC1)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)C1CCCO1)CCc1cccnc1
• InChI: InChI=1S/C24H26N4O4/c1-16-20(15-26-23(30)21-8-4-12-31-21)28-24(32-16)18-6-2-7-19(13-18)27-22(29)10-9-17-5-3-11-25-14-17/h2-3,5-7,11,13-14,21H,4,8-10,12,15H2,1H3,(H,26,30)(H,27,29)
• InChIKey: CDJMOTKMLXBLEI-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]oxolane-2-carboxamide
• IUPAC传统名: N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]oxolane-2-carboxamide
• 别名: N-{[5-methyl-2-(3-{[3-(3-pyridinyl)propanoyl]amino}phenyl)-1,3-oxazol-4-yl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.691015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8162184
• LogD (pH = 7.4): 1.9068102
• Log P: 1.9081343
• 摩尔折射率: 130.1824 cm^3
• 极化性: 45.993435 Å^3
• 极化表面积: 106.35 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: 6
• 质子供体: 2
• Log P: 1.21
• LOG S: -5.14
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 8