4-(4-ethoxy-3-methylphenyl)-4-oxo-N-[3-(pyrrolidin-1-yl)propyl]butanamide

• ChemBase编号: 754310
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: c1(cc(c(cc1)OCC)C)C(=O)CCC(=O)NCCCN1CCCC1
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)NCCCN1CCCC1
• InChI: InChI=1S/C20H30N2O3/c1-3-25-19-9-7-17(15-16(19)2)18(23)8-10-20(24)21-11-6-14-22-12-4-5-13-22/h7,9,15H,3-6,8,10-14H2,1-2H3,(H,21,24)
• InChIKey: RCZDVCGEKQTKSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-4-oxo-N-[3-(pyrrolidin-1-yl)propyl]butanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-4-oxo-N-[3-(pyrrolidin-1-yl)propyl]butanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-4-oxo-N-(3-pyrrolidin-1-ylpropyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.064117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0142163
• LogD (pH = 7.4): 0.7072012
• Log P: 1.9694493
• 摩尔折射率: 100.7515 cm^3
• 极化性: 38.7662 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.66
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 10