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

• ChemBase编号: 573658
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)O)OCC)CC2)C1OCCC1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C19H26N4O3/c1-2-25-17-12-14(5-6-15(17)24)13-22-8-7-18-20-21-19(23(18)10-9-22)16-4-3-11-26-16/h5-6,12,16,24H,2-4,7-11,13H2,1H3
• InChIKey: OBHYLHURCIYXEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-4-{[3-(oxolan-2-yl)-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-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}phenol
• 别名: 2-ethoxy-4-{[3-(tetrahydro-2-furanyl)-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: 9.919959
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9264728
• LogD (pH = 7.4): 0.8107615
• Log P: 1.3847927
• 摩尔折射率: 100.7115 cm^3
• 极化性: 38.00864 Å^3
• 极化表面积: 72.64 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: 7
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.17
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 3