N-butyl-5-chloro-2-oxo-N-(thiophen-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 487327
• 分子式: C15H17ClN2O2S
• 平均质量: 324.82568
• 单一同位素质量: 324.06992647
• SMILES: c1(C(=O)N(Cc2cscc2)CCCC)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: CCCCN(C(=O)c1cc(Cl)c[nH]c1=O)Cc1cscc1
• InChI: InChI=1S/C15H17ClN2O2S/c1-2-3-5-18(9-11-4-6-21-10-11)15(20)13-7-12(16)8-17-14(13)19/h4,6-8,10H,2-3,5,9H2,1H3,(H,17,19)
• InChIKey: JKKBQVLILNBSLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-5-chloro-2-oxo-N-(thiophen-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-butyl-5-chloro-2-oxo-N-(thiophen-3-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: N-butyl-5-chloro-2-oxo-N-(3-thienylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.237173
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5818543
• LogD (pH = 7.4): 2.5763721
• Log P: 2.581925
• 摩尔折射率: 86.0434 cm^3
• 极化性: 32.322285 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.79
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 6