N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 534236
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1(c(nnc1)CNC(=O)C1Oc2c(OC1)cccc2)C1CCCCC1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C18H22N4O3/c23-18(16-11-24-14-8-4-5-9-15(14)25-16)19-10-17-21-20-12-22(17)13-6-2-1-3-7-13/h4-5,8-9,12-13,16H,1-3,6-7,10-11H2,(H,19,23)
• InChIKey: RFVCCFSZWSZAQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.209715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3346039
• LogD (pH = 7.4): 1.3347083
• Log P: 1.3347158
• 摩尔折射率: 92.5857 cm^3
• 极化性: 35.329433 Å^3
• 极化表面积: 78.27 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: 1
• Log P: 1.72
• LOG S: -3.17
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4