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

• ChemBase编号: 840903
• 分子式: C19H18N2O5S
• 平均质量: 386.42162
• 单一同位素质量: 386.09364269
• SMILES: c1(C(=O)N(C(c2sccc2)C)C)nc(oc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C(c1cccs1)C
• InChI: InChI=1S/C19H18N2O5S/c1-12(17-4-3-7-27-17)21(2)19(22)14-9-24-18(20-14)10-23-13-5-6-15-16(8-13)26-11-25-15/h3-9,12H,10-11H2,1-2H3
• InChIKey: PVTNFXVNVAGPCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.13

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9161112
• LogD (pH = 7.4): 2.9161112
• Log P: 2.9161112
• 摩尔折射率: 97.3582 cm^3
• 极化性: 37.594105 Å^3
• 极化表面积: 74.03 Å^2