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

• ChemBase编号: 342319
• 分子式: C25H27N3O6
• 平均质量: 465.49838
• 单一同位素质量: 465.1899856
• SMILES: c1(nc(c(o1)C)CNC(=O)c1cc(c(cc1)OC)OC)c1c(NC(=O)C2OCCC2)cccc1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCCO1
• InChI: InChI=1S/C25H27N3O6/c1-15-19(14-26-23(29)16-10-11-20(31-2)22(13-16)32-3)28-25(34-15)17-7-4-5-8-18(17)27-24(30)21-9-6-12-33-21/h4-5,7-8,10-11,13,21H,6,9,12,14H2,1-3H3,(H,26,29)(H,27,30)
• InChIKey: FEKIXHFVIDXADS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[(3,4-dimethoxyphenyl)formamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]oxolane-2-carboxamide
• IUPAC传统名: N-[2-(4-{[(3,4-dimethoxyphenyl)formamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]oxolane-2-carboxamide
• 别名: N-[2-(4-{[(3,4-dimethoxybenzoyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 11.747133
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3857267
• LogD (pH = 7.4): 2.3857117
• Log P: 2.3857303
• 摩尔折射率: 136.6133 cm^3
• 极化性: 48.057915 Å^3
• 极化表面积: 111.92 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: 7
• 质子供体: 2
• Log P: 1.1
• LOG S: -5.39
• 极化表面积: 111.92 Å^2
• 可自由旋转的化学键: 6