3-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 374844
• 分子式: C18H19ClN2O3
• 平均质量: 346.80806
• 单一同位素质量: 346.10842016
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1CC(C1)Oc1ccccc1Cl)C
• InChI: InChI=1S/C18H19ClN2O3/c1-11-8-12(2)20(3)17(22)16(11)18(23)21-9-13(10-21)24-15-7-5-4-6-14(15)19/h4-8,13H,9-10H2,1-3H3
• InChIKey: GMTQVLPDSHDZHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-1,4,6-trimethylpyridin-2-one
• 别名: 3-{[3-(2-chlorophenoxy)-1-azetidinyl]carbonyl}-1,4,6-trimethyl-2(1H)-pyridinone

理论计算性质

JChem

• 摩尔折射率: 93.7912 cm^3
• 极化性: 35.492603 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0499606
• LogD (pH = 7.4): 2.0499609
• Log P: 2.0499609

Provided by Chembridge

• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.34