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

• ChemBase编号: 655402
• 分子式: C17H14N4O3
• 平均质量: 322.31806
• 单一同位素质量: 322.10659033
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc1c(c2)[nH]c(n1)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C17H14N4O3/c22-17-20-12-7-10-11(8-13(12)21-17)19-16(18-10)9-2-3-14-15(6-9)24-5-1-4-23-14/h2-3,6-8H,1,4-5H2,(H,18,19)(H2,20,21,22)
• InChIKey: HKDPPXBSNHJGIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(3,4-dihydro-2H-1,5-benzodioxepin-7-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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• 别名: 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,5-dihydroimidazo[4,5-f]benzimidazol-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.304108
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.027022
• LogD (pH = 7.4): 2.0294507
• Log P: 2.02953
• 摩尔折射率: 99.8297 cm^3
• 极化性: 34.484505 Å^3
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.26
• LOG S: -5.45
• 极化表面积: 95.79 Å^2
• 可自由旋转的化学键: 1