4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase编号: 522770
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)C2CN(C(=O)C2)C(C)C)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)C1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C19H26N2O3/c1-4-14-6-5-7-16(8-14)24-17-11-20(12-17)19(23)15-9-18(22)21(10-15)13(2)3/h5-8,13,15,17H,4,9-12H2,1-3H3
• InChIKey: ADLPVFJUOYUSJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1-isopropylpyrrolidin-2-one
• 别名: 4-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}-1-isopropyl-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.926793
• LogD (pH = 7.4): 1.926793
• Log P: 1.926793
• 摩尔折射率: 91.9191 cm^3
• 极化性: 35.831944 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: 2.11
• LOG S: -3.41
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5