N-(2-methoxyethyl)-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 547139
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(C(=O)Cn1c(C)cc(=O)c2c1cccc2)Cc1nccs1
• InChI: InChI=1S/C19H21N3O3S/c1-14-11-17(23)15-5-3-4-6-16(15)22(14)13-19(24)21(8-9-25-2)12-18-20-7-10-26-18/h3-7,10-11H,8-9,12-13H2,1-2H3
• InChIKey: DVQYUPXBTINUIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.966194
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5155901
• LogD (pH = 7.4): 1.5157822
• Log P: 1.5157847
• 摩尔折射率: 102.9643 cm^3
• 极化性: 38.25965 Å^3
• 极化表面积: 62.74 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: 2.93
• LOG S: -4.41
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7