N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-oxo-1,2-dihydroquinolin-1-yl)acetamide

• ChemBase编号: 670190
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: n1(c(=O)ccc2c1cccc2)CC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)Cn1c(=O)ccc2c1cccc2)CCc1scnc1C
• InChI: InChI=1S/C18H19N3O2S/c1-13-16(24-12-19-13)9-10-20(2)18(23)11-21-15-6-4-3-5-14(15)7-8-17(21)22/h3-8,12H,9-11H2,1-2H3
• InChIKey: MPPMPDOVPJJBPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-oxo-1,2-dihydroquinolin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-oxoquinolin-1-yl)acetamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-oxoquinolin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.302551
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5150101
• LogD (pH = 7.4): 1.5153338
• Log P: 1.515338
• 摩尔折射率: 95.1573 cm^3
• 极化性: 35.70451 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: 1.6
• LOG S: -3.06
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5