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

• ChemBase编号: 484316
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)OC)OC)CC2)C1OCCC1
• Canonical SMILES: COc1ccc(cc1OC)CN1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C19H26N4O3/c1-24-15-6-5-14(12-17(15)25-2)13-22-8-7-18-20-21-19(23(18)10-9-22)16-4-3-11-26-16/h5-6,12,16H,3-4,7-11,13H2,1-2H3
• InChIKey: MAQZGPSCPFWGLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl]-3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(3,4-dimethoxybenzyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1366245
• LogD (pH = 7.4): 0.6018387
• Log P: 1.1738788
• 摩尔折射率: 100.4452 cm^3
• 极化性: 38.07919 Å^3
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.19
• LOG S: -1.8
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 3