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

• ChemBase编号: 496570
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCC1CCCCC1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H28N4O3/c1-24(13-17-15-27-19-9-5-6-10-20(19)28-17)21(26)18-14-25(23-22-18)12-11-16-7-3-2-4-8-16/h5-6,9-10,14,16-17H,2-4,7-8,11-13,15H2,1H3
• InChIKey: GASBWFAOROWGED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-cyclohexylethyl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-cyclohexylethyl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-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): 3.5595913
• LogD (pH = 7.4): 3.5595915
• Log P: 3.5595915
• 摩尔折射率: 116.9578 cm^3
• 极化性: 40.63344 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: 3.72
• LOG S: -4.36
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6