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

• ChemBase编号: 675065
• 分子式: C16H18N2O3S
• 平均质量: 318.39072
• 单一同位素质量: 318.10381345
• SMILES: c1(C(=O)N(Cc2cscc2)CC2OCCC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C16H18N2O3S/c19-15-4-3-13(8-17-15)16(20)18(9-12-5-7-22-11-12)10-14-2-1-6-21-14/h3-5,7-8,11,14H,1-2,6,9-10H2,(H,17,19)
• InChIKey: PAFCLDJJUOBHGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0158254
• LogD (pH = 7.4): 1.0155793
• Log P: 1.0158294
• 摩尔折射率: 85.6332 cm^3
• 极化性: 32.284668 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 0.95
• LOG S: -2.33
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5