3-{[(1H-indol-2-ylmethyl)amino]methyl}-1-(2-methoxyethyl)-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 669918
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(=O)n(c2c(cc1CNCc1[nH]c3c(c1)cccc3)cc(cc2)C)CCOC
• Canonical SMILES: COCCn1c(=O)c(CNCc2cc3c([nH]2)cccc3)cc2c1ccc(c2)C
• InChI: InChI=1S/C23H25N3O2/c1-16-7-8-22-18(11-16)12-19(23(27)26(22)9-10-28-2)14-24-15-20-13-17-5-3-4-6-21(17)25-20/h3-8,11-13,24-25H,9-10,14-15H2,1-2H3
• InChIKey: OXQVISBUGJMYBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1H-indol-2-ylmethyl)amino]methyl}-1-(2-methoxyethyl)-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(1H-indol-2-ylmethyl)amino]methyl}-1-(2-methoxyethyl)-6-methylquinolin-2-one
• 别名: 3-{[(1H-indol-2-ylmethyl)amino]methyl}-1-(2-methoxyethyl)-6-methyl-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 15.665743
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6817773
• LogD (pH = 7.4): 2.4145474
• Log P: 3.1113684
• 摩尔折射率: 112.6203 cm^3
• 极化性: 44.17827 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -5.15
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 6