2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-3-(thiomorpholine-4-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 626722
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: c1(c(n(c(cc1=O)C)Cc1c(OC)cccc1)CC)C(=O)N1CCSCC1
• Canonical SMILES: CCc1c(c(=O)cc(n1Cc1ccccc1OC)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H26N2O3S/c1-4-17-20(21(25)22-9-11-27-12-10-22)18(24)13-15(2)23(17)14-16-7-5-6-8-19(16)26-3/h5-8,13H,4,9-12,14H2,1-3H3
• InChIKey: GPHYPEVCZIRWKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-3-(thiomorpholine-4-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-3-(thiomorpholine-4-carbonyl)pyridin-4-one
• 别名: 2-ethyl-1-(2-methoxybenzyl)-6-methyl-3-(4-thiomorpholinylcarbonyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7390797
• LogD (pH = 7.4): 2.7390807
• Log P: 2.7390807
• 摩尔折射率: 113.1991 cm^3
• 极化性: 42.163628 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.89
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3