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

• ChemBase编号: 504381
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1nc([nH]c1CNC(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1)C
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCc1nnc([nH]1)C
• InChI: InChI=1S/C20H20N4O3/c1-13-22-19(24-23-13)11-21-20(25)10-16(14-5-3-2-4-6-14)15-7-8-17-18(9-15)27-12-26-17/h2-9,16H,10-12H2,1H3,(H,21,25)(H,22,23,24)
• InChIKey: NUEBPLSEOHQNGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.327705
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3574252
• LogD (pH = 7.4): 1.3576757
• Log P: 1.3581353
• 摩尔折射率: 100.6473 cm^3
• 极化性: 38.259808 Å^3
• 极化表面积: 89.13 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: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -4.32
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 6