N-{[4-(butan-2-yloxy)phenyl]methyl}-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 684320
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCc1ccc(OC(CC)C)cc1
• Canonical SMILES: CCC(Oc1ccc(cc1)CNC(=O)c1ccc([nH]c1=O)C(C)C)C
• InChI: InChI=1S/C20H26N2O3/c1-5-14(4)25-16-8-6-15(7-9-16)12-21-19(23)17-10-11-18(13(2)3)22-20(17)24/h6-11,13-14H,5,12H2,1-4H3,(H,21,23)(H,22,24)
• InChIKey: YODKPUQLJOEGCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(butan-2-yloxy)phenyl]methyl}-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-2-oxo-N-{[4-(sec-butoxy)phenyl]methyl}-1H-pyridine-3-carboxamide
• 别名: N-(4-sec-butoxybenzyl)-6-isopropyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.694586
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9731112
• LogD (pH = 7.4): 2.9729185
• Log P: 2.9731135
• 摩尔折射率: 100.4204 cm^3
• 极化性: 37.9866 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.2
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 7