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

• ChemBase编号: 762661
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c(n(nc1)C)CCNC(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCCc1ncnn1C
• InChI: InChI=1S/C21H22N4O3/c1-25-20(23-13-24-25)9-10-22-21(26)12-17(15-5-3-2-4-6-15)16-7-8-18-19(11-16)28-14-27-18/h2-8,11,13,17H,9-10,12,14H2,1H3,(H,22,26)
• InChIKey: YETLHUDVVXJQRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.153601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.292243
• LogD (pH = 7.4): 2.292344
• Log P: 2.2923455
• 摩尔折射率: 115.8125 cm^3
• 极化性: 40.08691 Å^3
• 极化表面积: 78.27 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: 1.96
• LOG S: -3.63
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7