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

• ChemBase编号: 846883
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: O1c2c(CC(C1)CNC(=O)c1ccncc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ccncc1
• InChI: InChI=1S/C17H18N2O3/c1-21-15-4-2-3-14-9-12(11-22-16(14)15)10-19-17(20)13-5-7-18-8-6-13/h2-8,12H,9-11H2,1H3,(H,19,20)
• InChIKey: SPTRWKSEGBEVMK-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]pyridine-4-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine-4-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.169517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4575155
• LogD (pH = 7.4): 1.4606382
• Log P: 1.4606782
• 摩尔折射率: 82.8114 cm^3
• 极化性: 31.693394 Å^3
• 极化表面积: 60.45 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: 1.77
• LOG S: -2.89
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4