6-{[2-(2-oxo-1,3-oxazinan-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: 816700
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCN1C(=O)OCCC1
• Canonical SMILES: O=C1OCCCN1CCNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C18H20N4O4/c23-16-13-10-12-4-1-2-5-15(12)26-11-14(13)20-17(21-16)19-6-8-22-7-3-9-25-18(22)24/h1-2,4-5H,3,6-11H2,(H2,19,20,21,23)
• InChIKey: DTIUAVGDKIZUHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(2-oxo-1,3-oxazinan-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-(2-oxo-1,3-oxazinan-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-(2-oxo-1,3-oxazinan-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: 9.019102
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.70994645
• LogD (pH = 7.4): 0.7258886
• Log P: 0.73540306
• 摩尔折射率: 94.3512 cm^3
• 极化性: 35.71113 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.05
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 4