5-acetyl-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 856658
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H20N2O4/c1-11-15(12(2)22)8-16(19(24)21-11)18(23)20-9-13-7-14-5-3-4-6-17(14)25-10-13/h3-6,8,13H,7,9-10H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: XWFYWMAXBZCZPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-acetyl-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-methyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-acetyl-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.189922
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7760422
• LogD (pH = 7.4): 0.7754267
• Log P: 0.77605027
• 摩尔折射率: 94.6799 cm^3
• 极化性: 35.511234 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.29
• 极化表面积: 88.26 Å^2
• 可自由旋转的化学键: 4