N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 466008
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H24N2O4/c1-14-5-3-8-19(24)22(14)10-9-18(23)21-12-15-11-16-6-4-7-17(25-2)20(16)26-13-15/h3-8,15H,9-13H2,1-2H3,(H,21,23)
• InChIKey: ZJJPHIPSPAUHDJ-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-(6-methyl-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-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.483482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2051286
• LogD (pH = 7.4): 1.2051287
• Log P: 1.2051287
• 摩尔折射率: 101.1992 cm^3
• 极化性: 37.948997 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: 1.61
• LOG S: -3.17
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6