3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 681787
• 分子式: C17H15N3O4S
• 平均质量: 357.3837
• 单一同位素质量: 357.07832698
• SMILES: n1c(oc(n1)CCC(=O)NCc1cscc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NCc1cscc1)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H15N3O4S/c21-15(18-8-11-5-6-25-9-11)3-4-16-19-20-17(24-16)12-1-2-13-14(7-12)23-10-22-13/h1-2,5-7,9H,3-4,8,10H2,(H,18,21)
• InChIKey: PYAXSIOBOXCYBN-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-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(thiophen-3-ylmethyl)propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• Log P: 1.4722652
• 摩尔折射率: 101.6234 cm^3
• 极化性: 35.068817 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.624754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4722652
• LogD (pH = 7.4): 1.4722652

Provided by Chembridge

• Log P: 0.79
• LOG S: -3.84
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1