3-{[(2,3-dihydroxypropyl)amino]methyl}-1-[(4-methoxyphenyl)methyl]-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 469866
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)CCC1)CNCC(O)CO)Cc1ccc(cc1)OC
• Canonical SMILES: OCC(CNCc1cc2cc3CCCc3cc2n(c1=O)Cc1ccc(cc1)OC)O
• InChI: InChI=1S/C24H28N2O4/c1-30-22-7-5-16(6-8-22)14-26-23-11-18-4-2-3-17(18)9-19(23)10-20(24(26)29)12-25-13-21(28)15-27/h5-11,21,25,27-28H,2-4,12-15H2,1H3
• InChIKey: WRLXKDCOWZXXDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,3-dihydroxypropyl)amino]methyl}-1-[(4-methoxyphenyl)methyl]-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 3-{[(2,3-dihydroxypropyl)amino]methyl}-1-[(4-methoxyphenyl)methyl]-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 3-{[(2,3-dihydroxypropyl)amino]methyl}-1-(4-methoxybenzyl)-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• Acid pKa: 14.004166
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4008765
• LogD (pH = 7.4): 1.3311615
• Log P: 2.1557367
• 摩尔折射率: 117.1708 cm^3
• 极化性: 44.86986 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.41
• LOG S: -3.58
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 7