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

• ChemBase编号: 456323
• 分子式: C19H20N4O4S
• 平均质量: 400.4515
• 单一同位素质量: 400.12052614
• SMILES: n1c(oc(n1)CCC(=O)NCCc1nc(c(s1)C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccc2c(c1)OCO2)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H20N4O4S/c1-11-12(2)28-18(21-11)7-8-20-16(24)5-6-17-22-23-19(27-17)13-3-4-14-15(9-13)26-10-25-14/h3-4,9H,5-8,10H2,1-2H3,(H,20,24)
• InChIKey: IBVYWERVRUKDID-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-[2-(dimethyl-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-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.824939
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4368567
• LogD (pH = 7.4): 1.4380115
• Log P: 1.4380263
• 摩尔折射率: 113.4002 cm^3
• 极化性: 39.567688 Å^3
• 极化表面积: 99.37 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: 7
• 质子供体: 1
• Log P: 0.5
• LOG S: -4.81
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 7