1-[2-(dimethylamino)ethyl]-4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 725741
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)C2CN(C(=O)C2)CCN(C)C)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)C1CC(=O)N(C1)CCN(C)C
• InChI: InChI=1S/C20H29N3O3/c1-4-15-6-5-7-17(10-15)26-18-13-23(14-18)20(25)16-11-19(24)22(12-16)9-8-21(2)3/h5-7,10,16,18H,4,8-9,11-14H2,1-3H3
• InChIKey: HEOIKLLMKWVGBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.682621
• LogD (pH = 7.4): 0.07269298
• Log P: 1.1720545
• 摩尔折射率: 100.7708 cm^3
• 极化性: 39.199474 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.0
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7