N-methyl-5-oxo-N-(2-phenoxyethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 318993
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(C(=O)N(CCOc2ccccc2)C)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: CN(C(=O)C1CN(C(=O)C1)Cc1ccncc1)CCOc1ccccc1
• InChI: InChI=1S/C20H23N3O3/c1-22(11-12-26-18-5-3-2-4-6-18)20(25)17-13-19(24)23(15-17)14-16-7-9-21-10-8-16/h2-10,17H,11-15H2,1H3
• InChIKey: NTZNZZFZZHJIDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-oxo-N-(2-phenoxyethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-5-oxo-N-(2-phenoxyethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-methyl-5-oxo-N-(2-phenoxyethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.70437473
• LogD (pH = 7.4): 0.812359
• Log P: 0.81397855
• 摩尔折射率: 97.864 cm^3
• 极化性: 37.963814 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -1.0
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7