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

• ChemBase编号: 454764
• 分子式: C16H16N2O3
• 平均质量: 284.30984
• 单一同位素质量: 284.11609238
• SMILES: c1(C(=O)NC2Cc3c(OC2)cccc3)cc(=O)[nH]c(c1)C
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H16N2O3/c1-10-6-12(8-15(19)17-10)16(20)18-13-7-11-4-2-3-5-14(11)21-9-13/h2-6,8,13H,7,9H2,1H3,(H,17,19)(H,18,20)
• InChIKey: ZEUXQQHWPHZWKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.966986
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8144252
• LogD (pH = 7.4): 0.8143228
• Log P: 0.81442714
• 摩尔折射率: 80.1145 cm^3
• 极化性: 29.903336 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.81
• LOG S: -1.97
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 2