6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-(morpholin-4-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 550035
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CN1CCOCC1)Cc1ccc(cc1)C
• Canonical SMILES: COc1cc2c(cc1OC)cc(c(=O)n2Cc1ccc(cc1)C)CN1CCOCC1
• InChI: InChI=1S/C24H28N2O4/c1-17-4-6-18(7-5-17)15-26-21-14-23(29-3)22(28-2)13-19(21)12-20(24(26)27)16-25-8-10-30-11-9-25/h4-7,12-14H,8-11,15-16H2,1-3H3
• InChIKey: ZIDFOHIIMUPTAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-(morpholin-4-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-(morpholin-4-ylmethyl)quinolin-2-one
• 别名: 6,7-dimethoxy-1-(4-methylbenzyl)-3-(4-morpholinylmethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0523107
• LogD (pH = 7.4): 2.948816
• Log P: 2.9887857
• 摩尔折射率: 117.9084 cm^3
• 极化性: 45.079807 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.63
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 4