1-(2-methoxyethyl)-6-methyl-3-[({[1-(morpholin-4-yl)cycloheptyl]methyl}amino)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 536987
• 分子式: C26H39N3O3
• 平均质量: 441.60616
• 单一同位素质量: 441.29914212
• SMILES: c1(=O)n(c2c(cc1CNCC1(N3CCOCC3)CCCCCC1)cc(cc2)C)CCOC
• Canonical SMILES: COCCn1c(=O)c(CNCC2(CCCCCC2)N2CCOCC2)cc2c1ccc(c2)C
• InChI: InChI=1S/C26H39N3O3/c1-21-7-8-24-22(17-21)18-23(25(30)29(24)13-14-31-2)19-27-20-26(9-5-3-4-6-10-26)28-11-15-32-16-12-28/h7-8,17-18,27H,3-6,9-16,19-20H2,1-2H3
• InChIKey: GMWZTVNROKCYCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-6-methyl-3-[({[1-(morpholin-4-yl)cycloheptyl]methyl}amino)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-6-methyl-3-[({[1-(morpholin-4-yl)cycloheptyl]methyl}amino)methyl]quinolin-2-one
• 别名: 1-(2-methoxyethyl)-6-methyl-3-[({[1-(4-morpholinyl)cycloheptyl]methyl}amino)methyl]-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37753552
• LogD (pH = 7.4): 1.6202565
• Log P: 3.335884
• 摩尔折射率: 129.6421 cm^3
• 极化性: 50.361744 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 4.11
• LOG S: -3.0
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7