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

• ChemBase编号: 443507
• 分子式: C25H27ClN2O3
• 平均质量: 438.94648
• 单一同位素质量: 438.17102041
• 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/C25H27ClN2O3/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/h3,5-6,8-9,13-15,23H,4,7,10-12,16H2,1-2H3
• InChIKey: PHCDCBHBYUHLIU-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)oxolane-2-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)oxolane-2-carboxamide
• 别名: N-{[7-chloro-2-(3-methylphenyl)-3-quinolinyl]methyl}-N-(2-methoxyethyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.886799
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8457313
• LogD (pH = 7.4): 4.8463817
• Log P: 4.8463902
• 摩尔折射率: 122.1866 cm^3
• 极化性: 49.968796 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.01
• LOG S: -4.34
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6