N-[2-(3-chlorophenoxy)ethyl]-2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-N-ethylacetamide

• ChemBase编号: 615928
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1(C(=O)CC(C1)(C)C)CC(=O)N(CCOc1cc(Cl)ccc1)CC
• Canonical SMILES: CCN(C(=O)CN1CC(CC1=O)(C)C)CCOc1cccc(c1)Cl
• InChI: InChI=1S/C18H25ClN2O3/c1-4-20(8-9-24-15-7-5-6-14(19)10-15)17(23)12-21-13-18(2,3)11-16(21)22/h5-7,10H,4,8-9,11-13H2,1-3H3
• InChIKey: KZCBBPUMJGDWLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenoxy)ethyl]-2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-N-ethylacetamide
• IUPAC传统名: N-[2-(3-chlorophenoxy)ethyl]-2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-N-ethylacetamide
• 别名: N-[2-(3-chlorophenoxy)ethyl]-2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 19.45798
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1103356
• LogD (pH = 7.4): 2.1103356
• Log P: 2.1103356
• 摩尔折射率: 93.8301 cm^3
• 极化性: 36.68653 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.41
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7