2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{spiro[2.5]octan-1-ylmethyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 583642
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCC1C2(C1)CCCCC2
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NCC1CC21CCCCC2
• InChI: InChI=1S/C21H24N2O5/c24-20(22-10-14-9-21(14)6-2-1-3-7-21)16-11-26-19(23-16)12-25-15-4-5-17-18(8-15)28-13-27-17/h4-5,8,11,14H,1-3,6-7,9-10,12-13H2,(H,22,24)
• InChIKey: SIUKBCLFJUHCOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{spiro[2.5]octan-1-ylmethyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{spiro[2.5]octan-1-ylmethyl}-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-(spiro[2.5]oct-1-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.214078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8761292
• LogD (pH = 7.4): 2.8761234
• Log P: 2.8761292
• 摩尔折射率: 99.5067 cm^3
• 极化性: 38.900276 Å^3
• 极化表面积: 82.82 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: 6
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.82
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6