2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine-4-carboxamide

• ChemBase编号: 389269
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1nccc(C(=O)N)c1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1nccc(c1)C(=O)N
• InChI: InChI=1S/C17H18N2O3/c1-21-15-3-2-12-6-11(10-22-16(12)9-15)7-14-8-13(17(18)20)4-5-19-14/h2-5,8-9,11H,6-7,10H2,1H3,(H2,18,20)
• InChIKey: MGZUYASTUXXZOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine-4-carboxamide
• IUPAC传统名: 2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine-4-carboxamide
• 别名: 2-[(7-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: 31.541677 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: 2.08
• LOG S: -3.15
• 极化表面积: 74.44 Å^2
• 可自由旋转的化学键: 4