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

• ChemBase编号: 597706
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O3/c1-12(2)16-8-7-15(19(23)21-16)18(22)20-10-13-9-14-5-3-4-6-17(14)24-11-13/h3-8,12-13H,9-11H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: DVFFORVDSRBVCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.694677
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8988634
• LogD (pH = 7.4): 1.8986709
• Log P: 1.898866
• 摩尔折射率: 94.1252 cm^3
• 极化性: 35.420757 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.33
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 4