1-(2-methoxyethyl)-N-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 751407
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C1(C(=O)NCc2ccc(c3ccccc3)cc2)CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)C(=O)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-25-14-13-23-12-11-20(16-23)21(24)22-15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3,(H,22,24)
• InChIKey: YQUKZZQMGZSIFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide
• 别名: N-(biphenyl-4-ylmethyl)-1-(2-methoxyethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.88374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.56693417
• LogD (pH = 7.4): 0.93133456
• Log P: 2.7160754
• 摩尔折射率: 101.1262 cm^3
• 极化性: 40.593307 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: 2.45
• LOG S: -3.76
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7