7-{[5-(methoxymethyl)furan-2-yl]methyl}-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 368835
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n12c(nnc1CCN(Cc1oc(cc1)COC)CC2)c1ccccc1
• Canonical SMILES: COCc1ccc(o1)CN1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-24-14-17-8-7-16(25-17)13-22-10-9-18-20-21-19(23(18)12-11-22)15-5-3-2-4-6-15/h2-8H,9-14H2,1H3
• InChIKey: UODCZSDOWKVNCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[5-(methoxymethyl)furan-2-yl]methyl}-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-{[5-(methoxymethyl)furan-2-yl]methyl}-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-{[5-(methoxymethyl)-2-furyl]methyl}-3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.55014837
• LogD (pH = 7.4): 1.197031
• Log P: 1.8033191
• 摩尔折射率: 108.2755 cm^3
• 极化性: 37.20125 Å^3
• 极化表面积: 56.32 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: 0
• Log P: 1.64
• LOG S: -2.73
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 4