N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 864687
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C19H22N2O4/c1-11-6-12(2)21-19(23)17(11)18(22)20-9-13-7-14-4-5-15(24-3)8-16(14)25-10-13/h4-6,8,13H,7,9-10H2,1-3H3,(H,20,22)(H,21,23)
• InChIKey: KGNPSLOPOXWQPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.0349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0970595
• LogD (pH = 7.4): 1.0969718
• Log P: 1.0970609
• 摩尔折射率: 95.8748 cm^3
• 极化性: 36.10987 Å^3
• 极化表面积: 76.66 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: 1.56
• LOG S: -3.03
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 4