N-butyl-N-[(5-methylthiophen-2-yl)methyl]-2-(4-oxo-1,4-dihydroquinolin-1-yl)acetamide

• ChemBase编号: 765844
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: n1(c2c(c(=O)cc1)cccc2)CC(=O)N(Cc1sc(cc1)C)CCCC
• Canonical SMILES: CCCCN(C(=O)Cn1ccc(=O)c2c1cccc2)Cc1ccc(s1)C
• InChI: InChI=1S/C21H24N2O2S/c1-3-4-12-23(14-17-10-9-16(2)26-17)21(25)15-22-13-11-20(24)18-7-5-6-8-19(18)22/h5-11,13H,3-4,12,14-15H2,1-2H3
• InChIKey: SQWNFWUXNZCUAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(5-methylthiophen-2-yl)methyl]-2-(4-oxo-1,4-dihydroquinolin-1-yl)acetamide
• IUPAC传统名: N-butyl-N-[(5-methylthiophen-2-yl)methyl]-2-(4-oxoquinolin-1-yl)acetamide
• 别名: N-butyl-N-[(5-methyl-2-thienyl)methyl]-2-(4-oxoquinolin-1(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.675304
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5113688
• LogD (pH = 7.4): 4.5113697
• Log P: 4.5113697
• 摩尔折射率: 107.3861 cm^3
• 极化性: 40.172497 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.55
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 7