N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 667493
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: n1(c(=O)cccc1)CCC(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CCn1ccccc1=O
• InChI: InChI=1S/C19H22N2O4/c1-24-16-6-4-5-15-11-14(13-25-19(15)16)12-20-17(22)8-10-21-9-3-2-7-18(21)23/h2-7,9,14H,8,10-13H2,1H3,(H,20,22)
• InChIKey: BBUPAWGZOWJDLA-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]-3-(2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(2-oxopyridin-1-yl)propanamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-(2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.430884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0030558
• LogD (pH = 7.4): 1.0030559
• Log P: 1.0030559
• 摩尔折射率: 95.3801 cm^3
• 极化性: 36.111378 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.57
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6