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

• ChemBase编号: 363133
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n12c(nnc1CCN(Cc1c(=O)c3c(oc1)ccc(c3)C)CC2)C1OCCC1
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(co2)CN1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C21H24N4O3/c1-14-4-5-17-16(11-14)20(26)15(13-28-17)12-24-7-6-19-22-23-21(25(19)9-8-24)18-3-2-10-27-18/h4-5,11,13,18H,2-3,6-10,12H2,1H3
• InChIKey: DKRSJSUEFWRJDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-{[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-4H-chromen-4-one
• IUPAC传统名: 6-methyl-3-{[3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}chromen-4-one
• 别名: 6-methyl-3-{[3-(tetrahydro-2-furanyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.49003047
• LogD (pH = 7.4): 1.5229131
• Log P: 1.5810065
• 摩尔折射率: 107.106 cm^3
• 极化性: 40.091614 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.27
• LOG S: -2.5
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 3