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

• ChemBase编号: 556773
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: n12c(nnc1CCN(Cc1c(cc(c(c1)OC)OC)OC)CC2)C1OCCC1
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCn2c(CC1)nnc2C1CCCO1)OC
• InChI: InChI=1S/C20H28N4O4/c1-25-16-12-18(27-3)17(26-2)11-14(16)13-23-7-6-19-21-22-20(24(19)9-8-23)15-5-4-10-28-15/h11-12,15H,4-10,13H2,1-3H3
• InChIKey: WMICEQAOIFWSGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-2-yl)-7-[(2,4,5-trimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-(oxolan-2-yl)-7-[(2,4,5-trimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-(tetrahydro-2-furanyl)-7-(2,4,5-trimethoxybenzyl)-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): -0.5544715
• LogD (pH = 7.4): 0.85155666
• Log P: 1.0162075
• 摩尔折射率: 106.9084 cm^3
• 极化性: 40.613632 Å^3
• 极化表面积: 70.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.18
• LOG S: -1.87
• 极化表面积: 70.87 Å^2
• 可自由旋转的化学键: 3