3-(2H-1,3-benzodioxol-5-yl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-phenylpropanamide

• ChemBase编号: 694822
• 分子式: C21H21N3O5
• 平均质量: 395.40854
• 单一同位素质量: 395.14812079
• SMILES: c1(nonc1C)OCCNC(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCCOc1nonc1C
• InChI: InChI=1S/C21H21N3O5/c1-14-21(24-29-23-14)26-10-9-22-20(25)12-17(15-5-3-2-4-6-15)16-7-8-18-19(11-16)28-13-27-18/h2-8,11,17H,9-10,12-13H2,1H3,(H,22,25)
• InChIKey: WUDLLPAOJUNYQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.737513
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4750752
• LogD (pH = 7.4): 2.4750752
• Log P: 2.4750752
• 摩尔折射率: 104.9238 cm^3
• 极化性: 39.998886 Å^3
• 极化表面积: 95.71 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: 1
• Log P: 2.86
• LOG S: -4.53
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 8