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

• ChemBase编号: 641630
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H21ClN2O3/c1-3-22-13(2)4-9-16(19(22)24)18(23)21-10-11-25-17(12-21)14-5-7-15(20)8-6-14/h4-9,17H,3,10-12H2,1-2H3
• InChIKey: CQQXDDAQAHXXII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1968553
• LogD (pH = 7.4): 2.1968555
• Log P: 2.1968555
• 摩尔折射率: 99.3617 cm^3
• 极化性: 37.316593 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.63
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3