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

• ChemBase编号: 336043
• 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)CC2CCCC2)CCOC)cc2c(n1)cc(cc2)Cl)N1CCOCC1
• Canonical SMILES: COCCN(C(=O)CC1CCCC1)Cc1cc2ccc(cc2nc1N1CCOCC1)Cl
• InChI: InChI=1S/C24H32ClN3O3/c1-30-11-8-28(23(29)14-18-4-2-3-5-18)17-20-15-19-6-7-21(25)16-22(19)26-24(20)27-9-12-31-13-10-27/h6-7,15-16,18H,2-5,8-14,17H2,1H3
• InChIKey: FOPXBIIOEJSQQS-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}-2-cyclopentyl-N-(2-methoxyethyl)acetamide
• IUPAC传统名: N-{[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-cyclopentyl-N-(2-methoxyethyl)acetamide
• 别名: N-{[7-chloro-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-cyclopentyl-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.149757
• LogD (pH = 7.4): 4.1971564
• Log P: 4.197797
• 摩尔折射率: 123.6344 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.85
• LOG S: -5.14
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7