N-{[6,7-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)propanamide

• ChemBase编号: 317961
• 分子式: C22H31N3O5
• 平均质量: 417.49864
• 单一同位素质量: 417.22637111
• SMILES: c1(c(CN(C(=O)CC)CCOC)cc2c(n1)cc(c(c2)OC)OC)N1CCOCC1
• Canonical SMILES: COCCN(C(=O)CC)Cc1cc2cc(OC)c(cc2nc1N1CCOCC1)OC
• InChI: InChI=1S/C22H31N3O5/c1-5-21(26)25(6-9-27-2)15-17-12-16-13-19(28-3)20(29-4)14-18(16)23-22(17)24-7-10-30-11-8-24/h12-14H,5-11,15H2,1-4H3
• InChIKey: KTVJQYFRASMSAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6,7-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)propanamide
• IUPAC传统名: N-{[6,7-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)propanamide
• 别名: N-{[6,7-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-methoxyethyl)propanamide

理论计算性质

Provided by Chembridge

• LOG S: -1.47
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 2.74

JChem

• 摩尔折射率: 115.2066 cm^3
• 极化性: 45.230137 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4972187
• LogD (pH = 7.4): 2.1034024
• Log P: 2.1214104