6-({2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-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: 513468
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCc1n(cnn1)CCOC
• Canonical SMILES: COCCn1cnnc1CCNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C19H22N6O3/c1-27-9-8-25-12-21-24-17(25)6-7-20-19-22-15-11-28-16-5-3-2-4-13(16)10-14(15)18(26)23-19/h2-5,12H,6-11H2,1H3,(H2,20,22,23,26)
• InChIKey: JYGKHYCBEAHDHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-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-[4-(2-methoxyethyl)-1,2,4-triazol-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
• 别名: 2-({2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}amino)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.020563
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.09268418
• LogD (pH = 7.4): 0.10514341
• Log P: 0.11456943
• 摩尔折射率: 105.2911 cm^3
• 极化性: 38.749775 Å^3
• 极化表面积: 102.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.73
• 极化表面积: 106.95 Å^2
• 可自由旋转的化学键: 7