5-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 719831
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c1(C(=O)N)cc(CC2Cc3c(OC2)cc(cc3)OC)cnc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1cncc(c1)C(=O)N
• InChI: InChI=1S/C17H18N2O3/c1-21-15-3-2-13-6-12(10-22-16(13)7-15)4-11-5-14(17(18)20)9-19-8-11/h2-3,5,7-9,12H,4,6,10H2,1H3,(H2,18,20)
• InChIKey: OTTIIJXVEWXKBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 5-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine-3-carboxamide
• 别名: 5-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.446666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7056273
• LogD (pH = 7.4): 1.7185068
• Log P: 1.7186738
• 摩尔折射率: 82.9841 cm^3
• 极化性: 31.541943 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: 2.25
• LOG S: -3.3
• 极化表面积: 74.44 Å^2
• 可自由旋转的化学键: 4