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

• ChemBase编号: 389616
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n12c(nnc1CCN(Cc1c(c(OCC)ccc1)O)CC2)c1ccccc1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-2-27-18-10-6-9-17(20(18)26)15-24-12-11-19-22-23-21(25(19)14-13-24)16-7-4-3-5-8-16/h3-10,26H,2,11-15H2,1H3
• InChIKey: LWLYEYHDWTZOOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-({3-phenyl-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-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)phenol
• 别名: 2-ethoxy-6-[(3-phenyl-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: 9.459994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21079677
• LogD (pH = 7.4): 1.4667721
• Log P: 2.36306
• 摩尔折射率: 117.6327 cm^3
• 极化性: 40.935623 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.78
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3