3-{2-[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 483833
• 分子式: C28H24N4O2
• 平均质量: 448.51576
• 单一同位素质量: 448.18992603
• SMILES: c12C(N(C(=O)Cn3c(=O)c4c(nc3)cccc4)CCc1c1c([nH]2)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1C)[nH]c1c2cccc1)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C28H24N4O2/c1-18-8-2-3-9-19(18)27-26-21(20-10-4-7-13-24(20)30-26)14-15-32(27)25(33)16-31-17-29-23-12-6-5-11-22(23)28(31)34/h2-13,17,27,30H,14-16H2,1H3
• InChIKey: GQMUZADNTBBLTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{2-[1-(2-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}quinazolin-4-one
• 别名: 3-{2-[1-(2-methylphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-2-oxoethyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 15.130627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1464577
• LogD (pH = 7.4): 4.1475825
• Log P: 4.147597
• 摩尔折射率: 133.7065 cm^3
• 极化性: 50.831867 Å^3
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.85
• LOG S: -6.25
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3