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

• ChemBase编号: 520333
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: O1c2c(CC(C1)CNC(=O)c1nc(ccc1)C)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1cccc(n1)C
• InChI: InChI=1S/C18H20N2O3/c1-12-5-3-7-15(20-12)18(21)19-10-13-9-14-6-4-8-16(22-2)17(14)23-11-13/h3-8,13H,9-11H2,1-2H3,(H,19,21)
• InChIKey: PFCCXRIFUJTJAV-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]-6-methylpyridine-2-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-methylpyridine-2-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-6-methylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6820755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9778006
• LogD (pH = 7.4): 1.9778974
• Log P: 1.9778987
• 摩尔折射率: 87.0309 cm^3
• 极化性: 33.46233 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: 2.41
• LOG S: -3.54
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4