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

• ChemBase编号: 558310
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCC1(CC1)C(C)C
• Canonical SMILES: CC(C1(CNC(=O)c2coc(n2)COc2ccc3c(c2)OCO3)CC1)C
• InChI: InChI=1S/C19H22N2O5/c1-12(2)19(5-6-19)10-20-18(22)14-8-24-17(21-14)9-23-13-3-4-15-16(7-13)26-11-25-15/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,20,22)
• InChIKey: MHXBEAPFQDRBFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.210618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5286715
• LogD (pH = 7.4): 2.5286655
• Log P: 2.5286715
• 摩尔折射率: 92.0299 cm^3
• 极化性: 35.95301 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: 2.24
• LOG S: -3.73
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 7