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

• ChemBase编号: 454218
• 分子式: C18H21N3O6
• 平均质量: 375.37584
• 单一同位素质量: 375.14303541
• SMILES: c1(C(=O)N(C(C(=O)NC)(C)C)C)nc(oc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: CNC(=O)C(N(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C)(C)C
• InChI: InChI=1S/C18H21N3O6/c1-18(2,17(23)19-3)21(4)16(22)12-8-25-15(20-12)9-24-11-5-6-13-14(7-11)27-10-26-13/h5-8H,9-10H2,1-4H3,(H,19,23)
• InChIKey: HYCPRWTWOXSTQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}-N-methylformamido)-N,2-dimethylpropanamide
• IUPAC传统名: 2-(1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}-N-methylformamido)-N,2-dimethylpropanamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-[1,1-dimethyl-2-(methylamino)-2-oxoethyl]-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.431307
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.75842863
• LogD (pH = 7.4): 0.7584286
• Log P: 0.75842863
• 摩尔折射率: 93.4476 cm^3
• 极化性: 36.12513 Å^3
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.45
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 6