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

• ChemBase编号: 483686
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1cc(CC)[nH]c(=O)c1
• InChI: InChI=1S/C19H22N2O4/c1-3-15-7-14(8-18(22)21-15)19(23)20-10-12-6-13-4-5-16(24-2)9-17(13)25-11-12/h4-5,7-9,12H,3,6,10-11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: RBVKRFQQAZXDNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.938037
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2240304
• LogD (pH = 7.4): 1.2239213
• Log P: 1.2240328
• 摩尔折射率: 96.0417 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.98
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 5