N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(3-methyl-2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 357908
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)C(CC1)C)CC(=O)N(CCOc1cc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(OCCN(C(=O)CN2CCC(C2=O)C)C)cc(c1)C
• InChI: InChI=1S/C18H26N2O3/c1-13-9-14(2)11-16(10-13)23-8-7-19(4)17(21)12-20-6-5-15(3)18(20)22/h9-11,15H,5-8,12H2,1-4H3
• InChIKey: WMRRYBLYZCOMOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(3-methyl-2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(3-methyl-2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(3-methyl-2-oxopyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.489609
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9763383
• LogD (pH = 7.4): 1.9763383
• Log P: 1.9763383
• 摩尔折射率: 90.0639 cm^3
• 极化性: 34.642326 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 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: -3.32
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6