2-({2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}formamido)-N-methylbutanamide

• ChemBase编号: 557406
• 分子式: C17H19N3O6
• 平均质量: 361.34926
• 单一同位素质量: 361.12738534
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC(C(=O)NC)CC
• Canonical SMILES: CCC(C(=O)NC)NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N3O6/c1-3-11(16(21)18-2)20-17(22)12-7-24-15(19-12)8-23-10-4-5-13-14(6-10)26-9-25-13/h4-7,11H,3,8-9H2,1-2H3,(H,18,21)(H,20,22)
• InChIKey: GTHNRJFZUXCIEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}formamido)-N-methylbutanamide
• IUPAC传统名: 2-({2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}formamido)-N-methylbutanamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-{1-[(methylamino)carbonyl]propyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.279445
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.624509
• LogD (pH = 7.4): 0.62450397
• Log P: 0.62450904
• 摩尔折射率: 88.3616 cm^3
• 极化性: 34.301952 Å^3
• 极化表面积: 111.92 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.14
• 极化表面积: 111.92 Å^2