N-[(4-methoxyphenyl)methyl]-5-oxo-N-propyl-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 563319
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C1(C(=O)N(Cc2ccc(cc2)OC)CCC)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: CCCN(C(=O)C1CC(=O)N(C1)Cc1ccncc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H27N3O3/c1-3-12-24(14-17-4-6-20(28-2)7-5-17)22(27)19-13-21(26)25(16-19)15-18-8-10-23-11-9-18/h4-11,19H,3,12-16H2,1-2H3
• InChIKey: HKIIHFIAGHCTFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-5-oxo-N-propyl-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-5-oxo-N-propyl-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-(4-methoxybenzyl)-5-oxo-N-propyl-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): 1.5064572
• LogD (pH = 7.4): 1.6144415
• Log P: 1.6160611
• 摩尔折射率: 107.6602 cm^3
• 极化性: 41.638878 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.17
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8