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

• ChemBase编号: 565645
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)C2CN(C(=O)C2)CCOC)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1CC(C1)Oc1cccc(c1)CC
• InChI: InChI=1S/C19H26N2O4/c1-3-14-5-4-6-16(9-14)25-17-12-21(13-17)19(23)15-10-18(22)20(11-15)7-8-24-2/h4-6,9,15,17H,3,7-8,10-13H2,1-2H3
• InChIKey: WETKSBILULVKAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1064345
• LogD (pH = 7.4): 1.1064346
• Log P: 1.1064346
• 摩尔折射率: 93.7952 cm^3
• 极化性: 36.54212 Å^3
• 极化表面积: 59.08 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: 1.24
• LOG S: -2.79
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7