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

• ChemBase编号: 602276
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C21H26N2O3/c1-5-15-7-6-8-16(11-15)26-17-12-23(13-17)21(25)18-9-10-19(14(2)3)22(4)20(18)24/h6-11,14,17H,5,12-13H2,1-4H3
• InChIKey: YSSSKQJFTVFHHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1-methyl-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-6-isopropyl-1-methylpyridin-2-one
• 别名: 3-{[3-(3-ethylphenoxy)azetidin-1-yl]carbonyl}-6-isopropyl-1-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): 3.0480402
• LogD (pH = 7.4): 3.0480404
• Log P: 3.0480404
• 摩尔折射率: 103.3422 cm^3
• 极化性: 39.02679 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.02
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5