2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-N-[2-(3-methoxyphenoxy)ethyl]-N-methylacetamide

• ChemBase编号: 619674
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)CC(C1)(C)C)CC(=O)N(CCOc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)OCCN(C(=O)CN1CC(CC1=O)(C)C)C
• InChI: InChI=1S/C18H26N2O4/c1-18(2)11-16(21)20(13-18)12-17(22)19(3)8-9-24-15-7-5-6-14(10-15)23-4/h5-7,10H,8-9,11-13H2,1-4H3
• InChIKey: UBUWLLKRDBXDDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.489124
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9918116
• LogD (pH = 7.4): 0.99181163
• Log P: 0.99181163
• 摩尔折射率: 90.7399 cm^3
• 极化性: 35.486897 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: 1.52
• LOG S: -2.94
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7