7-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 393473
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n12c(nnc1CCN(Cc1cc3c(c(c1)OC)OCO3)CC2)C1OCCC1
• Canonical SMILES: COc1cc(CN2CCn3c(CC2)nnc3C2CCCO2)cc2c1OCO2
• InChI: InChI=1S/C19H24N4O4/c1-24-15-9-13(10-16-18(15)27-12-26-16)11-22-5-4-17-20-21-19(23(17)7-6-22)14-3-2-8-25-14/h9-10,14H,2-8,11-12H2,1H3
• InChIKey: CMEHFQUBUFMJBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-(tetrahydro-2-furanyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.2639358
• LogD (pH = 7.4): 0.45215997
• Log P: 0.9547835
• 摩尔折射率: 99.7489 cm^3
• 极化性: 38.060513 Å^3
• 极化表面积: 70.87 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: 8
• 质子供体: 0
• Log P: 0.09
• LOG S: -1.17
• 极化表面积: 70.87 Å^2
• 可自由旋转的化学键: 3