N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 492167
• 分子式: C17H18N2O4
• 平均质量: 314.33582
• 单一同位素质量: 314.12665707
• SMILES: c1(C(=O)NCC2Cc3c(OC2)c(OC)ccc3)c[nH]c(=O)cc1
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C17H18N2O4/c1-22-14-4-2-3-12-7-11(10-23-16(12)14)8-19-17(21)13-5-6-15(20)18-9-13/h2-6,9,11H,7-8,10H2,1H3,(H,18,20)(H,19,21)
• InChIKey: PYQMDSAPTBEBQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.588093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49943376
• LogD (pH = 7.4): 0.49918824
• Log P: 0.4994377
• 摩尔折射率: 85.6986 cm^3
• 极化性: 32.438858 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: 0.4
• LOG S: -1.83
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 4