6-[methyl({2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl})amino]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase编号: 441604
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)N(CCc1nc(on1)C(C)C)C
• Canonical SMILES: CN(c1nc2COc3c(Cc2c(=O)[nH]1)cccc3)CCc1noc(n1)C(C)C
• InChI: InChI=1S/C20H23N5O3/c1-12(2)19-22-17(24-28-19)8-9-25(3)20-21-15-11-27-16-7-5-4-6-13(16)10-14(15)18(26)23-20/h4-7,12H,8-11H2,1-3H3,(H,21,23,26)
• InChIKey: GENAYKQAQOXROL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[methyl({2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl})amino]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• IUPAC传统名: 6-{[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl](methyl)amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• 别名: 2-[[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl](methyl)amino]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.983381
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.231381
• LogD (pH = 7.4): 3.243203
• Log P: 3.253788
• 摩尔折射率: 105.9165 cm^3
• 极化性: 39.060936 Å^3
• 极化表面积: 92.85 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: 1
• Log P: 2.35
• LOG S: -3.99
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 5