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

• ChemBase编号: 489900
• 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)c2occc2)CCOC)cc2c1cc(cc2)Cl)c1cc(ccc1)C
• Canonical SMILES: COCCN(C(=O)c1ccco1)Cc1cc2ccc(cc2nc1c1cccc(c1)C)Cl
• InChI: InChI=1S/C25H23ClN2O3/c1-17-5-3-6-19(13-17)24-20(14-18-8-9-21(26)15-22(18)27-24)16-28(10-12-30-2)25(29)23-7-4-11-31-23/h3-9,11,13-15H,10,12,16H2,1-2H3
• InChIKey: RZHBDRUIQXAJPI-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-2-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)furan-2-carboxamide
• 别名: N-{[7-chloro-2-(3-methylphenyl)-3-quinolinyl]methyl}-N-(2-methoxyethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.31652
• LogD (pH = 7.4): 5.3171706
• Log P: 5.3171787
• 摩尔折射率: 121.5083 cm^3
• 极化性: 48.882004 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: -5.57
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6