7-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 779031
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: n12c(nnc1CCN(C(=O)C1Oc3c(OC1)cccc3)CC2)c1ccccc1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C21H20N4O3/c26-21(18-14-27-16-8-4-5-9-17(16)28-18)24-11-10-19-22-23-20(25(19)13-12-24)15-6-2-1-3-7-15/h1-9,18H,10-14H2
• InChIKey: JOESEOFQSJTHTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 12.674462
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8492347
• LogD (pH = 7.4): 1.8493754
• Log P: 1.8493794
• 摩尔折射率: 114.3002 cm^3
• 极化性: 40.122986 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.01
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 2