N-[3-(3-ethylphenoxy)propyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 819997
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CCC1)CC(=O)N(CCCOc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)OCCCN(C(=O)CN1CCCC1=O)C
• InChI: InChI=1S/C18H26N2O3/c1-3-15-7-4-8-16(13-15)23-12-6-10-19(2)18(22)14-20-11-5-9-17(20)21/h4,7-8,13H,3,5-6,9-12,14H2,1-2H3
• InChIKey: KDOPRLITEYFKOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-ethylphenoxy)propyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[3-(3-ethylphenoxy)propyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[3-(3-ethylphenoxy)propyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide

理论计算性质

Provided by Chembridge

• LOG S: -4.25
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 0
• Log P: 3.2

JChem

• 摩尔折射率: 89.9146 cm^3
• 极化性: 34.717808 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 19.512371
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.424459
• LogD (pH = 7.4): 1.424459
• Log P: 1.424459