N-{[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)cyclohexanecarboxamide

• ChemBase编号: 734591
• 分子式: C24H32ClN3O3
• 平均质量: 445.98218
• 单一同位素质量: 445.21321958
• SMILES: c1(c(CN(C(=O)C2CCCCC2)CCOC)cc2c(n1)cc(cc2)Cl)N1CCOCC1
• Canonical SMILES: COCCN(C(=O)C1CCCCC1)Cc1cc2ccc(cc2nc1N1CCOCC1)Cl
• InChI: InChI=1S/C24H32ClN3O3/c1-30-12-9-28(24(29)18-5-3-2-4-6-18)17-20-15-19-7-8-21(25)16-22(19)26-23(20)27-10-13-31-14-11-27/h7-8,15-16,18H,2-6,9-14,17H2,1H3
• InChIKey: YTVFARPUMJPPSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)cyclohexanecarboxamide
• IUPAC传统名: N-{[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)cyclohexanecarboxamide
• 别名: N-{[7-chloro-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-methoxyethyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.405724
• LogD (pH = 7.4): 4.4531236
• Log P: 4.453764
• 摩尔折射率: 123.6603 cm^3
• 极化性: 48.69422 Å^3
• 极化表面积: 54.9 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: 4
• 质子供体: 0
• Log P: 4.79
• LOG S: -4.4
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6