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

• ChemBase编号: 851001
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1cc(c2nnc(o2)C)ccc1OC
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1cc(ccc1OC)c1nnc(o1)C
• InChI: InChI=1S/C17H22N4O4/c1-11-19-20-16(25-11)12-6-7-15(24-3)14(9-12)18-17(22)21-8-4-5-13(21)10-23-2/h6-7,9,13H,4-5,8,10H2,1-3H3,(H,18,22)/t13-/m0/s1
• InChIKey: OEDSERFIAJQBMW-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
• 别名: (2S)-2-(methoxymethyl)-N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.686206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7149548
• LogD (pH = 7.4): 0.7149339
• Log P: 0.7149553
• 摩尔折射率: 104.5769 cm^3
• 极化性: 35.23306 Å^3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.86
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 5