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

• ChemBase编号: 729036
• 分子式: C22H19N3O5
• 平均质量: 405.40336
• 单一同位素质量: 405.13247072
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H19N3O5/c26-22(23-8-7-14-10-24-17-4-2-1-3-16(14)17)18-11-28-21(25-18)12-27-15-5-6-19-20(9-15)30-13-29-19/h1-6,9-11,24H,7-8,12-13H2,(H,23,26)
• InChIKey: DPQFQDXBNOBMKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.213589
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.750402
• LogD (pH = 7.4): 2.750396
• Log P: 2.750402
• 摩尔折射率: 106.9943 cm^3
• 极化性: 42.209194 Å^3
• 极化表面积: 98.61 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: 2
• Log P: 3.05
• LOG S: -4.93
• 极化表面积: 98.61 Å^2
• 可自由旋转的化学键: 7