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

• ChemBase编号: 368799
• 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)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCC1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H28N4O3/c26-21(18-14-25(24-23-18)13-11-16-6-2-1-3-7-16)22-12-10-17-15-27-19-8-4-5-9-20(19)28-17/h4-5,8-9,14,16-17H,1-3,6-7,10-13,15H2,(H,22,26)
• InChIKey: ORZUAJZFUSDIFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.731301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3958747
• LogD (pH = 7.4): 3.395857
• Log P: 3.3958752
• 摩尔折射率: 116.9265 cm^3
• 极化性: 40.633606 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.15
• LOG S: -6.21
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7