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

• ChemBase编号: 558905
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCc1ccccc1)C(c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C22H24N4O3/c1-16(18-8-9-20-21(14-18)29-13-12-28-20)25(2)22(27)19-15-26(24-23-19)11-10-17-6-4-3-5-7-17/h3-9,14-16H,10-13H2,1-2H3
• InChIKey: RVOVPRMFKMSFJL-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-(2-phenylethyl)-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-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-1-(2-phenylethyl)-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): 3.3713877
• LogD (pH = 7.4): 3.3713877
• Log P: 3.3713877
• 摩尔折射率: 121.1746 cm^3
• 极化性: 41.65405 Å^3
• 极化表面积: 69.48 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: 6
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.47
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6