3-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 491360
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(C(=O)N2CC(C2)Oc2c(OC)cccc2)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C19H22N2O4/c1-12(2)15-9-8-14(18(22)20-15)19(23)21-10-13(11-21)25-17-7-5-4-6-16(17)24-3/h4-9,12-13H,10-11H2,1-3H3,(H,20,22)
• InChIKey: OJHOBIDSWLXMGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.7087029
• 摩尔折射率: 95.2665 cm^3
• 极化性: 36.11369 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.693651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7087003
• LogD (pH = 7.4): 1.7085073

Provided by Chembridge

• Log P: 1.1
• LOG S: -2.64
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1