N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 719773
• 分子式: C26H23N3O7
• 平均质量: 489.47672
• 单一同位素质量: 489.15360009
• SMILES: n1c(oc(c1CNC(=O)c1cc2c(OCO2)cc1)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H23N3O7/c1-15-20(12-27-24(30)17-5-9-21-23(11-17)34-14-33-21)29-26(35-15)16-3-6-18(7-4-16)28-25(31)22-10-8-19(36-22)13-32-2/h3-11H,12-14H2,1-2H3,(H,27,30)(H,28,31)
• InChIKey: HMRQKGDAHYIMHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[2-(4-{[5-(methoxymethyl)-2-furoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.963411
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5908666
• LogD (pH = 7.4): 2.59076
• Log P: 2.590873
• 摩尔折射率: 140.2201 cm^3
• 极化性: 48.998917 Å^3
• 极化表面积: 125.06 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: 8
• 质子供体: 2
• Log P: 2.24
• LOG S: -6.07
• 极化表面积: 125.06 Å^2
• 可自由旋转的化学键: 7