2-methoxy-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: 855687
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1c(c(OC)ccc1)O)CC2
• Canonical SMILES: COc1cccc(c1O)CN1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-28-19-9-5-8-18(22(19)27)16-25-13-12-21-24-23-20(26(21)15-14-25)11-10-17-6-3-2-4-7-17/h2-9,27H,10-16H2,1H3
• InChIKey: RYIRHWNORFTXAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-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-methoxy-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-methoxy-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: 9.358279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5465048E-4
• LogD (pH = 7.4): 1.7395061
• Log P: 2.490764
• 摩尔折射率: 111.5461 cm^3
• 极化性: 41.94555 Å^3
• 极化表面积: 63.41 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: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.91
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5