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

• ChemBase编号: 788411
• 分子式: C16H17NO3
• 平均质量: 271.31108
• 单一同位素质量: 271.12084341
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1cc(=O)[nH]cc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1cc[nH]c(=O)c1
• InChI: InChI=1S/C16H17NO3/c1-19-14-3-2-13-7-12(10-20-15(13)9-14)6-11-4-5-17-16(18)8-11/h2-5,8-9,12H,6-7,10H2,1H3,(H,17,18)
• InChIKey: FAXQMUOMZMHNAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1H-pyridin-2-one
• 别名: 4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.679741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8592616
• LogD (pH = 7.4): 1.8592417
• Log P: 1.8592619
• 摩尔折射率: 77.2907 cm^3
• 极化性: 29.28694 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.86
• 极化表面积: 51.32 Å^2
• 可自由旋转的化学键: 3