2,6-dimethoxy-4-{[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}phenol

• ChemBase编号: 348376
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1cc(c(c(c1)OC)O)OC)CC2
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)CCc2ccccc2)cc(c1O)OC
• InChI: InChI=1S/C23H28N4O3/c1-29-19-14-18(15-20(30-2)23(19)28)16-26-11-10-22-25-24-21(27(22)13-12-26)9-8-17-6-4-3-5-7-17/h3-7,14-15,28H,8-13,16H2,1-2H3
• InChIKey: FRAXZBZWBANRNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-4-{[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}phenol
• IUPAC传统名: 2,6-dimethoxy-4-{[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}phenol
• 别名: 2,6-dimethoxy-4-{[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.336757
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.43441686
• LogD (pH = 7.4): 2.1597047
• Log P: 2.51116
• 摩尔折射率: 118.0093 cm^3
• 极化性: 44.46639 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.77
• LOG S: -4.07
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5