6-ethyl-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 439039
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)NCC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C21H26N2O4/c1-5-17-13(2)9-16(21(25)23(17)3)20(24)22-11-14-10-15-7-6-8-18(26-4)19(15)27-12-14/h6-9,14H,5,10-12H2,1-4H3,(H,22,24)
• InChIKey: ZUMDMWSMDXOIEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-ethyl-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,5-dimethyl-2-oxopyridine-3-carboxamide
• 别名: 6-ethyl-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.121318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8432589
• LogD (pH = 7.4): 1.8432593
• Log P: 1.8432593
• 摩尔折射率: 105.2955 cm^3
• 极化性: 39.78738 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.01
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5