2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[2-(6-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 701057
• 分子式: C20H19N3O5
• 平均质量: 381.38196
• 单一同位素质量: 381.13247072
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CCNC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19N3O5/c1-13-3-2-4-14(22-13)7-8-21-20(24)16-10-26-19(23-16)11-25-15-5-6-17-18(9-15)28-12-27-17/h2-6,9-10H,7-8,11-12H2,1H3,(H,21,24)
• InChIKey: VURCQNUUYOEIGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[2-(6-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[2-(6-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.212918
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4062401
• LogD (pH = 7.4): 1.5921662
• Log P: 1.5951612
• 摩尔折射率: 97.7646 cm^3
• 极化性: 37.933804 Å^3
• 极化表面积: 95.71 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: 7
• 质子供体: 1
• Log P: 2.06
• LOG S: -4.36
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 7