N-methyl-2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 404246
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)Cn1c(=O)cc(c2c1cccc2)C
• InChI: InChI=1S/C20H23N3O2S/c1-13(2)20-21-15(12-26-20)10-22(4)19(25)11-23-17-8-6-5-7-16(17)14(3)9-18(23)24/h5-9,12-13H,10-11H2,1-4H3
• InChIKey: KGPDDAJGIMJYSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(4-methyl-2-oxoquinolin-1-yl)acetamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(4-methyl-2-oxo-1(2H)-quinolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.243308
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.709726
• LogD (pH = 7.4): 2.710313
• Log P: 2.7103205
• 摩尔折射率: 103.3182 cm^3
• 极化性: 39.380238 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.95
• LOG S: -4.41
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5