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

• ChemBase编号: 485191
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H22N2O5/c1-3-15-4-6-16(7-5-15)11-24(2)22(25)18-12-27-21(23-18)13-26-17-8-9-19-20(10-17)29-14-28-19/h4-10,12H,3,11,13-14H2,1-2H3
• InChIKey: VGRYTWIGWGJIEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5446448
• LogD (pH = 7.4): 3.5446448
• Log P: 3.5446448
• 摩尔折射率: 105.6917 cm^3
• 极化性: 40.630905 Å^3
• 极化表面积: 74.03 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: 0
• Log P: 3.22
• LOG S: -3.37
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6