11-[2-(butan-2-yloxy)-3-methoxyphenyl]-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one

• ChemBase编号: 580166
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)c1c(OC(CC)C)c(OC)ccc1
• Canonical SMILES: CCC(Oc1c(OC)cccc1c1[nH]c2c(n1)cc1c(c2)[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C19H20N4O3/c1-4-10(2)26-17-11(6-5-7-16(17)25-3)18-20-12-8-14-15(9-13(12)21-18)23-19(24)22-14/h5-10H,4H2,1-3H3,(H,20,21)(H2,22,23,24)
• InChIKey: DICJAKPAXGNNAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[2-(butan-2-yloxy)-3-methoxyphenyl]-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-methoxy-2-(sec-butoxy)phenyl]-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• 别名: 6-(2-sec-butoxy-3-methoxyphenyl)-3,5-dihydroimidazo[4,5-f]benzimidazol-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.919381
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.4358408
• LogD (pH = 7.4): 3.4368706
• Log P: 3.4370005
• 摩尔折射率: 110.6247 cm^3
• 极化性: 38.905212 Å^3
• 极化表面积: 88.27 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: 4
• 质子供体: 3
• Log P: 3.64
• LOG S: -6.0
• 极化表面积: 95.79 Å^2
• 可自由旋转的化学键: 5