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

• ChemBase编号: 344254
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)NCCN(CC)CC
• Canonical SMILES: CCN(CCNC(=O)CCc1nnc(o1)Cc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C19H26N4O4/c1-3-23(4-2)10-9-20-17(24)7-8-18-21-22-19(27-18)12-14-5-6-15-16(11-14)26-13-25-15/h5-6,11H,3-4,7-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: XBMZDLMTUJJOEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.058008
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5894208
• LogD (pH = 7.4): -1.0163201
• Log P: 0.63224494
• 摩尔折射率: 101.4823 cm^3
• 极化性: 38.60491 Å^3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 7