2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine-4-carboxamide

• ChemBase编号: 363102
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: O1c2c(CC(C1)Cc1nccc(C(=O)N)c1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1nccc(c1)C(=O)N
• InChI: InChI=1S/C17H18N2O3/c1-21-15-4-2-3-12-7-11(10-22-16(12)15)8-14-9-13(17(18)20)5-6-19-14/h2-6,9,11H,7-8,10H2,1H3,(H2,18,20)
• InChIKey: JLGFUYODAGQPMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.811344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5829577
• LogD (pH = 7.4): 1.5924672
• Log P: 1.5925897
• 摩尔折射率: 82.5603 cm^3
• 极化性: 31.54381 Å^3
• 极化表面积: 74.44 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: 1
• Log P: 2.1
• LOG S: -3.17
• 极化表面积: 74.44 Å^2
• 可自由旋转的化学键: 4