2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 352220
• 分子式: C19H20N4O5
• 平均质量: 384.3859
• 单一同位素质量: 384.14336976
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H20N4O5/c1-11(5-13-6-12(2)22-23-13)20-19(24)15-8-26-18(21-15)9-25-14-3-4-16-17(7-14)28-10-27-16/h3-4,6-8,11H,5,9-10H2,1-2H3,(H,20,24)(H,22,23)
• InChIKey: RZMKBISJSILFEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.334368
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1937436
• LogD (pH = 7.4): 1.1950476
• Log P: 1.1950688
• 摩尔折射率: 98.5934 cm^3
• 极化性: 37.5183 Å^3
• 极化表面积: 111.5 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: 2
• Log P: 0.84
• LOG S: -2.71
• 极化表面积: 111.5 Å^2
• 可自由旋转的化学键: 7