5-chloro-N-methyl-2-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 560960
• 分子式: C15H12ClN3O2S2
• 平均质量: 365.85768
• 单一同位素质量: 365.00594632
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2sccc2)C)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C15H12ClN3O2S2/c1-19(15(21)11-5-9(16)6-17-13(11)20)7-10-8-23-14(18-10)12-3-2-4-22-12/h2-6,8H,7H2,1H3,(H,17,20)
• InChIKey: IXKYFCHVLWLGIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-methyl-2-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-methyl-2-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-methyl-2-oxo-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.237233
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0196705
• LogD (pH = 7.4): 2.0142145
• Log P: 2.019767
• 摩尔折射率: 101.7417 cm^3
• 极化性: 34.91999 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.65
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4