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

• ChemBase编号: 389564
• 分子式: C26H29N3O6
• 平均质量: 479.52496
• 单一同位素质量: 479.20563566
• SMILES: c1(nc(c(o1)C)CNC(=O)Cc1c(ccc(c1)OC)OC)c1c(NC(=O)C2OCCC2)cccc1
• Canonical SMILES: COc1ccc(cc1CC(=O)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCCO1)OC
• InChI: InChI=1S/C26H29N3O6/c1-16-21(15-27-24(30)14-17-13-18(32-2)10-11-22(17)33-3)29-26(35-16)19-7-4-5-8-20(19)28-25(31)23-9-6-12-34-23/h4-5,7-8,10-11,13,23H,6,9,12,14-15H2,1-3H3,(H,27,30)(H,28,31)
• InChIKey: HHFVHTGWTJMUNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7405
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3658922
• LogD (pH = 7.4): 2.3658767
• Log P: 2.3658955
• 摩尔折射率: 140.6647 cm^3
• 极化性: 50.102306 Å^3
• 极化表面积: 111.92 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: 1.12
• LOG S: -5.07
• 极化表面积: 111.92 Å^2
• 可自由旋转的化学键: 7