N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 697960
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)c1ccccc1)C(c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C20H20N4O3/c1-14(15-8-9-18-19(12-15)27-11-10-26-18)23(2)20(25)17-13-24(22-21-17)16-6-4-3-5-7-16/h3-9,12-14H,10-11H2,1-2H3
• InChIKey: AAUCQDRBWHMJOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0162117
• LogD (pH = 7.4): 3.016212
• Log P: 3.016212
• 摩尔折射率: 101.2653 cm^3
• 极化性: 38.795403 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.4
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4