1-[4-(4-ethoxy-3-methylphenyl)butanoyl]-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 368715
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCCc2cc(c(cc2)OCC)C)CC(C(=O)NC)CC1
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)N1CCC(C1)C(=O)NC
• InChI: InChI=1S/C19H28N2O3/c1-4-24-17-9-8-15(12-14(17)2)6-5-7-18(22)21-11-10-16(13-21)19(23)20-3/h8-9,12,16H,4-7,10-11,13H2,1-3H3,(H,20,23)
• InChIKey: MEFZTFYPYAPVNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-ethoxy-3-methylphenyl)butanoyl]-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-[4-(4-ethoxy-3-methylphenyl)butanoyl]-N-methylpyrrolidine-3-carboxamide
• 别名: 1-[4-(4-ethoxy-3-methylphenyl)butanoyl]-N-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.825147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0542817
• LogD (pH = 7.4): 2.054282
• Log P: 2.054282
• 摩尔折射率: 94.782 cm^3
• 极化性: 36.55637 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.9
• LOG S: -3.24
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7