N-cyclopropyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 403378
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(C1CC1)Cc1nccs1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(C1CC1)Cc1nccs1
• InChI: InChI=1S/C15H17N3O3S/c1-21-12-3-2-7-17(15(12)20)10-14(19)18(11-4-5-11)9-13-16-6-8-22-13/h2-3,6-8,11H,4-5,9-10H2,1H3
• InChIKey: JVWKCGPMEBOQHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(3-methoxy-2-oxopyridin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: N-cyclopropyl-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.186964
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.14673723
• LogD (pH = 7.4): 0.14692828
• Log P: 0.14693072
• 摩尔折射率: 83.72 cm^3
• 极化性: 31.44884 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.26
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6