N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)furan-3-carboxamide

• ChemBase编号: 441478
• 分子式: C25H23ClN2O3
• 平均质量: 434.91472
• 单一同位素质量: 434.13972029
• SMILES: n1c(c(CN(C(=O)c2cocc2)CCOC)cc2c1cc(cc2)Cl)c1cc(ccc1)C
• Canonical SMILES: COCCN(C(=O)c1cocc1)Cc1cc2ccc(cc2nc1c1cccc(c1)C)Cl
• InChI: InChI=1S/C25H23ClN2O3/c1-17-4-3-5-19(12-17)24-21(13-18-6-7-22(26)14-23(18)27-24)15-28(9-11-30-2)25(29)20-8-10-31-16-20/h3-8,10,12-14,16H,9,11,15H2,1-2H3
• InChIKey: DITTWTABQGOJGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)furan-3-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)furan-3-carboxamide
• 别名: N-{[7-chloro-2-(3-methylphenyl)-3-quinolinyl]methyl}-N-(2-methoxyethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.396519
• LogD (pH = 7.4): 5.3971696
• Log P: 5.3971777
• 摩尔折射率: 121.6308 cm^3
• 极化性: 48.878475 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.09
• LOG S: -4.5
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6