7-methoxy-3-[({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)methyl]-1-(prop-2-yn-1-yl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 538792
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: n1(c(=O)c(cc2c1cc(cc2)OC)CNCC1(N2CCOCC2)CCCCC1)CC#C
• Canonical SMILES: C#CCn1c(=O)c(CNCC2(CCCCC2)N2CCOCC2)cc2c1cc(OC)cc2
• InChI: InChI=1S/C25H33N3O3/c1-3-11-28-23-17-22(30-2)8-7-20(23)16-21(24(28)29)18-26-19-25(9-5-4-6-10-25)27-12-14-31-15-13-27/h1,7-8,16-17,26H,4-6,9-15,18-19H2,2H3
• InChIKey: JNURLOXPEKCIAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-[({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)methyl]-1-(prop-2-yn-1-yl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methoxy-3-[({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)methyl]-1-(prop-2-yn-1-yl)quinolin-2-one
• 别名: 7-methoxy-3-[({[1-(4-morpholinyl)cyclohexyl]methyl}amino)methyl]-1-(2-propyn-1-yl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0750834
• LogD (pH = 7.4): 0.7894565
• Log P: 2.4952815
• 摩尔折射率: 122.9998 cm^3
• 极化性: 47.480732 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 3.23
• LOG S: -2.79
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7