2-(2H-1,3-benzodioxol-5-yloxy)-N-ethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide

• ChemBase编号: 777452
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(C(=O)COc1cc2c(OCO2)cc1)CC
• Canonical SMILES: CCN(C(=O)COc1ccc2c(c1)OCO2)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H23N3O4/c1-3-24(10-9-19-22-16-6-4-5-14(2)21(16)23-19)20(25)12-26-15-7-8-17-18(11-15)28-13-27-17/h4-8,11H,3,9-10,12-13H2,1-2H3,(H,22,23)
• InChIKey: YIRWYZYTLRJNRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-N-ethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-N-ethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• 别名: 2-(1,3-benzodioxol-5-yloxy)-N-ethyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.314841
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3669877
• LogD (pH = 7.4): 2.7402875
• Log P: 2.7483406
• 摩尔折射率: 103.3276 cm^3
• 极化性: 41.396687 Å^3
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.72
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 7