N-butyl-6-oxo-N-(thiophen-3-ylmethyl)-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 754576
• 分子式: C15H18N2O2S
• 平均质量: 290.38062
• 单一同位素质量: 290.10889883
• SMILES: c1(C(=O)N(Cc2cscc2)CCCC)[nH]c(=O)ccc1
• Canonical SMILES: CCCCN(C(=O)c1cccc(=O)[nH]1)Cc1cscc1
• InChI: InChI=1S/C15H18N2O2S/c1-2-3-8-17(10-12-7-9-20-11-12)15(19)13-5-4-6-14(18)16-13/h4-7,9,11H,2-3,8,10H2,1H3,(H,16,18)
• InChIKey: MJSYKJJYTBDJGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-6-oxo-N-(thiophen-3-ylmethyl)-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-butyl-6-oxo-N-(thiophen-3-ylmethyl)-1H-pyridine-2-carboxamide
• 别名: N-butyl-6-oxo-N-(3-thienylmethyl)-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.567422
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1136785
• LogD (pH = 7.4): 2.111105
• Log P: 2.113712
• 摩尔折射率: 82.5582 cm^3
• 极化性: 30.450136 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: 1.81
• LOG S: -2.86
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 6