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

• ChemBase编号: 611048
• 分子式: C25H28ClN3O4
• 平均质量: 469.96052
• 单一同位素质量: 469.17683407
• SMILES: c1(c(CN(C(=O)c2c(OC)cccc2)CCOC)cc2c(n1)cc(cc2)Cl)N1CCOCC1
• Canonical SMILES: COCCN(C(=O)c1ccccc1OC)Cc1cc2ccc(cc2nc1N1CCOCC1)Cl
• InChI: InChI=1S/C25H28ClN3O4/c1-31-12-9-29(25(30)21-5-3-4-6-23(21)32-2)17-19-15-18-7-8-20(26)16-22(18)27-24(19)28-10-13-33-14-11-28/h3-8,15-16H,9-14,17H2,1-2H3
• InChIKey: BRAKZLQWSJRPTH-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-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: N-{[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-methoxy-N-(2-methoxyethyl)benzamide
• 别名: N-{[7-chloro-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9887335
• LogD (pH = 7.4): 4.0361247
• Log P: 4.0367646
• 摩尔折射率: 129.5918 cm^3
• 极化性: 50.272633 Å^3
• 极化表面积: 64.13 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: 0
• Log P: 4.6
• LOG S: -4.87
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6