3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide

• ChemBase编号: 493300
• 分子式: C18H18N4O4S
• 平均质量: 386.42492
• 单一同位素质量: 386.10487608
• SMILES: n1c(oc(n1)CCC(=O)NC(c1nc(cs1)C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NC(c1scc(n1)C)C)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N4O4S/c1-10-8-27-18(19-10)11(2)20-15(23)5-6-16-21-22-17(26-16)12-3-4-13-14(7-12)25-9-24-13/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,20,23)
• InChIKey: IAEDPAAFRSWCOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.437235
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1237891
• LogD (pH = 7.4): 1.1239119
• Log P: 1.123917
• 摩尔折射率: 108.1384 cm^3
• 极化性: 37.81529 Å^3
• 极化表面积: 99.37 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: 1
• Log P: 0.29
• LOG S: -4.27
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 6