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

• ChemBase编号: 559662
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)OC)C)CC2)C1OCCC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C19H26N4O2/c1-14-12-15(5-6-16(14)24-2)13-22-8-7-18-20-21-19(23(18)10-9-22)17-4-3-11-25-17/h5-6,12,17H,3-4,7-11,13H2,1-2H3
• InChIKey: ZLNBVIMGLUOPHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-methoxy-3-methylphenyl)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-[(4-methoxy-3-methylphenyl)methyl]-3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(4-methoxy-3-methylbenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5479392
• LogD (pH = 7.4): 1.2060542
• Log P: 1.8449714
• 摩尔折射率: 99.0232 cm^3
• 极化性: 37.31241 Å^3
• 极化表面积: 52.41 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: 6
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.73
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 3