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

• ChemBase编号: 759802
• 分子式: C21H19N3O5
• 平均质量: 393.39266
• 单一同位素质量: 393.13247072
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)N(Cc1occc1)CC#C
• Canonical SMILES: C#CCN(C(=O)CCc1nnc(o1)Cc1ccc2c(c1)OCO2)Cc1ccco1
• InChI: InChI=1S/C21H19N3O5/c1-2-9-24(13-16-4-3-10-26-16)21(25)8-7-19-22-23-20(29-19)12-15-5-6-17-18(11-15)28-14-27-17/h1,3-6,10-11H,7-9,12-14H2
• InChIKey: CVUDHJHDJUBXKP-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-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)propanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(2-furylmethyl)-N-2-propyn-1-ylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1364633
• LogD (pH = 7.4): 1.1364634
• Log P: 1.1364634
• 摩尔折射率: 103.4464 cm^3
• 极化性: 38.794632 Å^3
• 极化表面积: 90.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.42
• 极化表面积: 90.83 Å^2
• 可自由旋转的化学键: 9