N-[2-(4-{[2-(2H-1,3-benzodioxol-5-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]cyclobutanecarboxamide

• ChemBase编号: 571198
• 分子式: C25H25N3O5
• 平均质量: 447.4831
• 单一同位素质量: 447.17942092
• SMILES: c1(nc(c(o1)C)CNC(=O)Cc1cc2c(OCO2)cc1)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCC1
• InChI: InChI=1S/C25H25N3O5/c1-15-20(13-26-23(29)12-16-9-10-21-22(11-16)32-14-31-21)28-25(33-15)18-7-2-3-8-19(18)27-24(30)17-5-4-6-17/h2-3,7-11,17H,4-6,12-14H2,1H3,(H,26,29)(H,27,30)
• InChIKey: IVVGQQSTMPNQFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[2-(2H-1,3-benzodioxol-5-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]cyclobutanecarboxamide
• IUPAC传统名: N-[2-(4-{[2-(2H-1,3-benzodioxol-5-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]cyclobutanecarboxamide
• 别名: N-[2-(4-{[(1,3-benzodioxol-5-ylacetyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.560153
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.085201
• LogD (pH = 7.4): 3.0852013
• Log P: 3.0852044
• 摩尔折射率: 131.7657 cm^3
• 极化性: 46.830635 Å^3
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.35
• LOG S: -5.1
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 7