11-[5-(oxan-2-yl)furan-2-yl]-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one

• ChemBase编号: 727734
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)c1oc(cc1)C1OCCCC1
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc1c(c2)[nH]c(n1)c1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C17H16N4O3/c22-17-20-11-7-9-10(8-12(11)21-17)19-16(18-9)15-5-4-14(24-15)13-3-1-2-6-23-13/h4-5,7-8,13H,1-3,6H2,(H,18,19)(H2,20,21,22)
• InChIKey: UEVWNCFKMWVPQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[5-(oxan-2-yl)furan-2-yl]-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• IUPAC传统名: 11-[5-(oxan-2-yl)furan-2-yl]-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• 别名: 6-[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]-3,5-dihydroimidazo[4,5-f]benzimidazol-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.90468
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.222435
• LogD (pH = 7.4): 2.2214034
• Log P: 2.2225955
• 摩尔折射率: 99.6546 cm^3
• 极化性: 34.388977 Å^3
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.86
• LOG S: -5.13
• 极化表面积: 99.7 Å^2
• 可自由旋转的化学键: 2