3-{2-[(2-chlorophenyl)methyl]morpholine-4-carbonyl}-1-methyl-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 692377
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C(C)C)N1CCOC(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H25ClN2O3/c1-14(2)19-9-8-17(20(25)23(19)3)21(26)24-10-11-27-16(13-24)12-15-6-4-5-7-18(15)22/h4-9,14,16H,10-13H2,1-3H3
• InChIKey: OFGFNYIRPOCYNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-chlorophenyl)methyl]morpholine-4-carbonyl}-1-methyl-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{2-[(2-chlorophenyl)methyl]morpholine-4-carbonyl}-6-isopropyl-1-methylpyridin-2-one
• 别名: 3-{[2-(2-chlorobenzyl)-4-morpholinyl]carbonyl}-6-isopropyl-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0162036
• LogD (pH = 7.4): 3.016204
• Log P: 3.016204
• 摩尔折射率: 108.3637 cm^3
• 极化性: 40.997196 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.19
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4