(2S)-1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 714639
• 分子式: C15H17ClN4O2
• 平均质量: 320.77408
• 单一同位素质量: 320.10400348
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C15H17ClN4O2/c16-11-5-2-1-4-10(11)8-13-18-14(22-19-13)9-20-7-3-6-12(20)15(17)21/h1-2,4-5,12H,3,6-9H2,(H2,17,21)/t12-/m0/s1
• InChIKey: NJEFZJLRKRWAHK-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidine-2-carboxamide
• 别名: 1-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.6944685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6962885
• LogD (pH = 7.4): 2.0493555
• Log P: 2.0563605
• 摩尔折射率: 83.888 cm^3
• 极化性: 31.77161 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -1.24
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5