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

• ChemBase编号: 667361
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(nonc1C)CN(C(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CC(c1ccc2c(c1)OCO2)c1ccccc1)Cc1nonc1C
• InChI: InChI=1S/C21H21N3O4/c1-14-18(23-28-22-14)12-24(2)21(25)11-17(15-6-4-3-5-7-15)16-8-9-19-20(10-16)27-13-26-19/h3-10,17H,11-13H2,1-2H3
• InChIKey: OFPJDOQQQMAURB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2661893
• LogD (pH = 7.4): 2.2661893
• Log P: 2.2661893
• 摩尔折射率: 103.0452 cm^3
• 极化性: 39.2897 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.86
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6