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

• ChemBase编号: 579983
• 分子式: C22H20N2O6
• 平均质量: 408.404
• 单一同位素质量: 408.13213637
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C22H20N2O6/c1-24(10-16-8-14-4-2-3-5-18(14)30-16)22(25)17-11-27-21(23-17)12-26-15-6-7-19-20(9-15)29-13-28-19/h2-7,9,11,16H,8,10,12-13H2,1H3
• InChIKey: IVTGZLBNWVGPGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.605887
• LogD (pH = 7.4): 2.605887
• Log P: 2.605887
• 摩尔折射率: 104.9689 cm^3
• 极化性: 40.69772 Å^3
• 极化表面积: 83.26 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: 7
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.28
• 极化表面积: 83.26 Å^2
• 可自由旋转的化学键: 6