(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-[3-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 731315
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: c1(nc(no1)CC)[C@H]1N(C(=O)Nc2cc(c3nn(nn3)CC)ccc2)CCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1C(=O)Nc1cccc(c1)c1nnn(n1)CC
• InChI: InChI=1S/C18H22N8O2/c1-3-15-20-17(28-23-15)14-9-6-10-25(14)18(27)19-13-8-5-7-12(11-13)16-21-24-26(4-2)22-16/h5,7-8,11,14H,3-4,6,9-10H2,1-2H3,(H,19,27)/t14-/m0/s1
• InChIKey: RDSYOXDERFLVLA-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.015371
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4971466
• LogD (pH = 7.4): 3.4971457
• Log P: 3.4971466
• 摩尔折射率: 127.8112 cm^3
• 极化性: 38.443516 Å^3
• 极化表面积: 114.86 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: 7
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.89
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 5