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

• ChemBase编号: 518741
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1c(onc1C)c1ccc(NC(=O)N2[C@H](COC)CCC2)cc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1ccc(cc1)c1onc(n1)C
• InChI: InChI=1S/C16H20N4O3/c1-11-17-15(23-19-11)12-5-7-13(8-6-12)18-16(21)20-9-3-4-14(20)10-22-2/h5-8,14H,3-4,9-10H2,1-2H3,(H,18,21)/t14-/m0/s1
• InChIKey: DIJWOEHAUPEQKV-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.686393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2044911
• LogD (pH = 7.4): 2.2044895
• Log P: 2.2044916
• 摩尔折射率: 97.9879 cm^3
• 极化性: 32.691284 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.46
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4