N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 772817
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H20N4O3/c25-20(21-12-16-14-26-18-8-4-5-9-19(18)27-16)17-13-24(23-22-17)11-10-15-6-2-1-3-7-15/h1-9,13,16H,10-12,14H2,(H,21,25)
• InChIKey: SJZBZJHQFARFGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.696957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8681512
• LogD (pH = 7.4): 2.868132
• Log P: 2.8681514
• 摩尔折射率: 111.0057 cm^3
• 极化性: 37.98399 Å^3
• 极化表面积: 78.27 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: 1
• Log P: 2.03
• LOG S: -3.59
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6