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

• ChemBase编号: 498396
• 分子式: C13H14ClN3O2S
• 平均质量: 311.78716
• 单一同位素质量: 311.04952538
• SMILES: c1(c(=O)[nH]cc(c1)Cl)C(=O)NCCCc1c(ncs1)C
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)NCCCc1scnc1C
• InChI: InChI=1S/C13H14ClN3O2S/c1-8-11(20-7-17-8)3-2-4-15-12(18)10-5-9(14)6-16-13(10)19/h5-7H,2-4H2,1H3,(H,15,18)(H,16,19)
• InChIKey: YFMNKIFGCPLUEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.238242
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9093336
• LogD (pH = 7.4): 0.90419656
• Log P: 0.9097402
• 摩尔折射率: 79.2613 cm^3
• 极化性: 29.585089 Å^3
• 极化表面积: 71.09 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: 2
• Log P: -0.27
• LOG S: -2.55
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5