11-[4-methoxy-3-(prop-2-en-1-yl)phenyl]-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one

• ChemBase编号: 587842
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)c1cc(c(cc1)OC)CC=C
• Canonical SMILES: C=CCc1cc(ccc1OC)c1[nH]c2c(n1)cc1c(c2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H16N4O2/c1-3-4-10-7-11(5-6-16(10)24-2)17-19-12-8-14-15(9-13(12)20-17)22-18(23)21-14/h3,5-9H,1,4H2,2H3,(H,19,20)(H2,21,22,23)
• InChIKey: LHZVERHLSFLWSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.345901
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3945498
• LogD (pH = 7.4): 3.3972585
• Log P: 3.3973372
• 摩尔折射率: 104.7574 cm^3
• 极化性: 36.14596 Å^3
• 极化表面积: 79.04 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: 3
• 质子供体: 3
• Log P: 4.2
• LOG S: -6.24
• 极化表面积: 86.56 Å^2
• 可自由旋转的化学键: 4