3-[(6-chloro-2-methylquinolin-4-yl)formamido]-N-cyclohexylpropanamide

• ChemBase编号: 681712
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: c1(c2c(nc(c1)C)ccc(c2)Cl)C(=O)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)c1cc(C)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C20H24ClN3O2/c1-13-11-17(16-12-14(21)7-8-18(16)23-13)20(26)22-10-9-19(25)24-15-5-3-2-4-6-15/h7-8,11-12,15H,2-6,9-10H2,1H3,(H,22,26)(H,24,25)
• InChIKey: OKJBCIPAYGZZOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6-chloro-2-methylquinolin-4-yl)formamido]-N-cyclohexylpropanamide
• IUPAC传统名: 3-[(6-chloro-2-methylquinolin-4-yl)formamido]-N-cyclohexylpropanamide
• 别名: 6-chloro-N-[3-(cyclohexylamino)-3-oxopropyl]-2-methylquinoline-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.593636
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8711
• LogD (pH = 7.4): 2.871625
• Log P: 2.8716316
• 摩尔折射率: 101.8678 cm^3
• 极化性: 40.456905 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.62
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5