N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase编号: 541488
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1nnc2n1CCCCC2)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H22N4O3/c23-18(17-21-20-16-8-2-1-5-11-22(16)17)19-10-9-13-12-24-14-6-3-4-7-15(14)25-13/h3-4,6-7,13H,1-2,5,8-12H2,(H,19,23)
• InChIKey: PVSCXVFJLFXCMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.0
• LOG S: -3.4
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 93.698 cm^3
• 极化性: 35.05842 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
• Acid pKa: 12.814503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2435747
• LogD (pH = 7.4): 1.2436442
• Log P: 1.2436466