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

• ChemBase编号: 458582
• 分子式: C29H27N3O2
• 平均质量: 449.54358
• 单一同位素质量: 449.21032712
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)OC)C)Cc1c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: COc1ccc(cc1C)C1N(CCc2c1[nH]c1c2cccc1)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C29H27N3O2/c1-18-15-20(11-12-26(18)34-2)28-27-23(22-8-4-6-10-25(22)30-27)13-14-32(28)17-21-16-19-7-3-5-9-24(19)31-29(21)33/h3-12,15-16,28,30H,13-14,17H2,1-2H3,(H,31,33)
• InChIKey: OKLZGNHXJOLHIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(4-methoxy-3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[1-(4-methoxy-3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-quinolin-2-one
• 别名: 3-{[1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.5546255
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3743587
• LogD (pH = 7.4): 5.300414
• Log P: 5.3437834
• 摩尔折射率: 137.8112 cm^3
• 极化性: 52.969364 Å^3
• 极化表面积: 57.36 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: 3
• 质子供体: 2
• Log P: 4.67
• LOG S: -6.03
• 极化表面积: 61.12 Å^2
• 可自由旋转的化学键: 3