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

• ChemBase编号: 742407
• 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)[nH]c(=O)ccc1
• Canonical SMILES: O=C(c1cccc(=O)[nH]1)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C16H18N2O3S/c19-15-5-1-4-14(17-15)16(20)18(9-12-6-8-22-11-12)10-13-3-2-7-21-13/h1,4-6,8,11,13H,2-3,7,9-10H2,(H,17,19)
• InChIKey: QPAPCMUTBJUVNG-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-2-carboxamide
• IUPAC传统名: 6-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyridine-2-carboxamide
• 别名: 6-oxo-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.566972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2083684
• LogD (pH = 7.4): 1.2057922
• Log P: 1.208402
• 摩尔折射率: 86.9393 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