2-methoxy-1-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethan-1-one

• ChemBase编号: 444884
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)COC)CC2
• Canonical SMILES: COCC(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C17H22N4O2/c1-23-13-17(22)20-10-9-16-19-18-15(21(16)12-11-20)8-7-14-5-3-2-4-6-14/h2-6H,7-13H2,1H3
• InChIKey: RQOXLSMDHODRHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
• 别名: 7-(methoxyacetyl)-3-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 19.818344
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.65226585
• LogD (pH = 7.4): 0.65279055
• Log P: 0.6527972
• 摩尔折射率: 89.214 cm^3
• 极化性: 33.456955 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.32
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5