2-ethoxy-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: 573415
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1cc(c(cc1)O)OCC)CC2
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C23H28N4O2/c1-2-29-21-16-19(8-10-20(21)28)17-26-13-12-23-25-24-22(27(23)15-14-26)11-9-18-6-4-3-5-7-18/h3-8,10,16,28H,2,9,11-15,17H2,1H3
• InChIKey: SSEWOKYLQLVQBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-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-ethoxy-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-ethoxy-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: 9.920594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.849496
• LogD (pH = 7.4): 2.5995753
• Log P: 3.220069
• 摩尔折射率: 116.2947 cm^3
• 极化性: 43.787464 Å^3
• 极化表面积: 63.41 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: 6
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.79
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5