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

• ChemBase编号: 441929
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: O1c2c(CC(C1)CNC(=O)c1cc(nc(c1)C)C)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C19H22N2O3/c1-12-7-16(8-13(2)21-12)19(22)20-10-14-9-15-5-4-6-17(23-3)18(15)24-11-14/h4-8,14H,9-11H2,1-3H3,(H,20,22)
• InChIKey: KTIXQWOJDLFZOV-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]-2,6-dimethylpyridine-4-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2,6-dimethylpyridine-4-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2,6-dimethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.425968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6432359
• LogD (pH = 7.4): 1.7223085
• Log P: 1.7234186
• 摩尔折射率: 91.9944 cm^3
• 极化性: 35.22062 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: 2.69
• LOG S: -3.88
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4