N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-methoxy-2,2-dimethylpropanamide

• ChemBase编号: 786603
• 分子式: C18H27ClN2O2
• 平均质量: 338.87218
• 单一同位素质量: 338.17610579
• SMILES: C(=O)(C(COC)(C)C)NCC(N1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: COCC(C(=O)NCC(c1ccc(cc1)Cl)N1CCCC1)(C)C
• InChI: InChI=1S/C18H27ClN2O2/c1-18(2,13-23-3)17(22)20-12-16(21-10-4-5-11-21)14-6-8-15(19)9-7-14/h6-9,16H,4-5,10-13H2,1-3H3,(H,20,22)
• InChIKey: ZJIYYHCSPHVPRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-methoxy-2,2-dimethylpropanamide
• IUPAC传统名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-methoxy-2,2-dimethylpropanamide
• 别名: N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-methoxy-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 15.077642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1806056
• LogD (pH = 7.4): 2.8162699
• Log P: 3.1680064
• 摩尔折射率: 94.2386 cm^3
• 极化性: 36.98377 Å^3
• 极化表面积: 41.57 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: 2.36
• LOG S: -3.69
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7