7-[(2,4-dimethoxy-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: 600190
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n12c(nnc1CCN(Cc1c(c(c(cc1)OC)C)OC)CC2)C1OCCC1
• Canonical SMILES: COc1ccc(c(c1C)OC)CN1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C20H28N4O3/c1-14-16(25-2)7-6-15(19(14)26-3)13-23-9-8-18-21-22-20(24(18)11-10-23)17-5-4-12-27-17/h6-7,17H,4-5,8-13H2,1-3H3
• InChIKey: UGSKZNLUBKECDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,4-dimethoxy-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-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(2,4-dimethoxy-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.26981637
• LogD (pH = 7.4): 1.3528156
• Log P: 1.6873001
• 摩尔折射率: 105.4864 cm^3
• 极化性: 39.84149 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: 1.04
• LOG S: -2.46
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 3