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

• ChemBase编号: 459763
• 分子式: C18H19ClN2O4
• 平均质量: 362.80746
• 单一同位素质量: 362.10333478
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C18H19ClN2O4/c1-10-15(17(22)20-11(2)16(10)19)18(23)21-8-14(9-21)25-13-6-4-5-12(7-13)24-3/h4-7,14H,8-9H2,1-3H3,(H,20,22)
• InChIKey: JKNIIPKQAUSDGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.671954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5731393
• LogD (pH = 7.4): 1.5711144
• Log P: 1.5731654
• 摩尔折射率: 95.2691 cm^3
• 极化性: 36.149303 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.68
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 4