5-methoxy-2-{[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: 574763
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n12c(nnc1CCN(Cc1c(cc(cc1)OC)O)CC2)C1OCCC1
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C18H24N4O3/c1-24-14-5-4-13(15(23)11-14)12-21-7-6-17-19-20-18(22(17)9-8-21)16-3-2-10-25-16/h4-5,11,16,23H,2-3,6-10,12H2,1H3
• InChIKey: PNSPAJPOMFNQEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{[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: 5-methoxy-2-{[3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}phenol
• 别名: 5-methoxy-2-{[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: 8.97133
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6430995
• LogD (pH = 7.4): 0.08534207
• Log P: 0.45292017
• 摩尔折射率: 95.9629 cm^3
• 极化性: 36.171066 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.26
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 3