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

• ChemBase编号: 843813
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC(C1CC1)C1CC1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NC(C1CC1)C1CC1
• InChI: InChI=1S/C19H20N2O5/c22-19(21-18(11-1-2-11)12-3-4-12)14-8-24-17(20-14)9-23-13-5-6-15-16(7-13)26-10-25-15/h5-8,11-12,18H,1-4,9-10H2,(H,21,22)
• InChIKey: HLMLZQHESFJQSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.329855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2594273
• LogD (pH = 7.4): 2.2594228
• Log P: 2.2594273
• 摩尔折射率: 90.0944 cm^3
• 极化性: 35.239517 Å^3
• 极化表面积: 82.82 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: 1
• Log P: 2.69
• LOG S: -3.49
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 7