5-chloro-3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 565936
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C19H21ClN2O3/c1-10-6-5-7-11(2)17(10)25-14-8-22(9-14)19(24)15-12(3)16(20)13(4)21-18(15)23/h5-7,14H,8-9H2,1-4H3,(H,21,23)
• InChIKey: XPIICVVNZQAECE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 5-chloro-3-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.671954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7576535
• LogD (pH = 7.4): 2.7556286
• Log P: 2.7576795
• 摩尔折射率: 98.8883 cm^3
• 极化性: 37.127945 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.1
• LOG S: -3.62
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3