5-chloro-N-(2-{[4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]formamido}ethyl)thiophene-2-carboxamide

• ChemBase编号: 5800
• 分子式: C19H16ClN3O3S
• 平均质量: 401.86664
• 单一同位素质量: 401.06009007
• SMILES: c1(ccc(s1)C(=O)NCCNC(=O)c1ccc(cc1)n1ccccc1=O)Cl
• Canonical SMILES: Clc1ccc(s1)C(=O)NCCNC(=O)c1ccc(cc1)n1ccccc1=O
• InChI: InChI=1S/C19H16ClN3O3S/c20-16-9-8-15(27-16)19(26)22-11-10-21-18(25)13-4-6-14(7-5-13)23-12-2-1-3-17(23)24/h1-9,12H,10-11H2,(H,21,25)(H,22,26)
• InChIKey: UCKHUNHXYMAFQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(2-{[4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]formamido}ethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-(2-{[4-(2-oxopyridin-1-yl)phenyl]formamido}ethyl)thiophene-2-carboxamide
• 别名: 5-CHLORO-N-(2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)ETHYL)THIOPHENE-2-CARBOXAMIDE

登记号

• PubChem SID: 160969227; 99444644
• PubChem CID: 10250490

理论计算性质

JChem

• Acid pKa: 13.5918
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.531772
• LogD (pH = 7.4): 2.5317717
• Log P: 2.5317721
• 摩尔折射率: 105.6134 cm^3
• 极化性: 39.139908 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.83
• LOG S: -5.36
• 溶解度: 1.77e-03 g/l

详细说明

DrugBank - DB08173

Drug information: experimental