(2S)-N-[2-(4-methoxyphenyl)phenyl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 617617
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1c(noc1C)CN1[C@H](C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1noc(n1)C
• InChI: InChI=1S/C22H24N4O3/c1-15-23-21(25-29-15)14-26-13-5-8-20(26)22(27)24-19-7-4-3-6-18(19)16-9-11-17(28-2)12-10-16/h3-4,6-7,9-12,20H,5,8,13-14H2,1-2H3,(H,24,27)/t20-/m0/s1
• InChIKey: SYHBKPKKYXPKFZ-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(4-methoxyphenyl)phenyl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[2-(4-methoxyphenyl)phenyl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide
• 别名: N-(4'-methoxybiphenyl-2-yl)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.797088
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.259871
• LogD (pH = 7.4): 3.426397
• Log P: 3.4289947
• 摩尔折射率: 112.4158 cm^3
• 极化性: 43.293766 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.17
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6