2-ethoxy-6-{[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: 408807
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1c(c(OCC)ccc1)O)CC2
• Canonical SMILES: CCOc1cccc(c1O)CN1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C23H28N4O2/c1-2-29-20-10-6-9-19(23(20)28)17-26-14-13-22-25-24-21(27(22)16-15-26)12-11-18-7-4-3-5-8-18/h3-10,28H,2,11-17H2,1H3
• InChIKey: QAPXBJAGYQKTRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-{[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-6-{[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-6-{[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: 9.348685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3584019
• LogD (pH = 7.4): 2.0980823
• Log P: 2.8425016
• 摩尔折射率: 116.2947 cm^3
• 极化性: 43.787697 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: 2.47
• LOG S: -4.54
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5