1-[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(quinazolin-4-yloxy)ethan-1-one

• ChemBase编号: 685956
• 分子式: C28H24N4O2
• 平均质量: 448.51576
• 单一同位素质量: 448.18992603
• SMILES: c12C(N(C(=O)COc3c4c(ncn3)cccc4)CCc1c1c([nH]2)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1C)[nH]c1c2cccc1)COc1ncnc2c1cccc2
• InChI: InChI=1S/C28H24N4O2/c1-18-8-2-3-9-19(18)27-26-21(20-10-4-7-13-24(20)31-26)14-15-32(27)25(33)16-34-28-22-11-5-6-12-23(22)29-17-30-28/h2-13,17,27,31H,14-16H2,1H3
• InChIKey: ALZDIJVBTFMKQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(quinazolin-4-yloxy)ethan-1-one
• IUPAC传统名: 1-[1-(2-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(quinazolin-4-yloxy)ethanone
• 别名: 1-(2-methylphenyl)-2-[(4-quinazolinyloxy)acetyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.154409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0606585
• LogD (pH = 7.4): 5.061023
• Log P: 5.061028
• 摩尔折射率: 131.4876 cm^3
• 极化性: 52.636433 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.78
• LOG S: -6.98
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4