N-(2-ethyl-1H-1,3-benzodiazol-6-yl)-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 537394
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)Nc2cc3[nH]c(nc3cc2)CC)CCC1
• Canonical SMILES: CCc1nc2c([nH]1)cc(cc2)NC(=O)N1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C20H26N6O2/c1-4-17-22-15-8-7-14(10-16(15)23-17)21-20(27)26-9-5-6-13(11-26)19-24-18(12(2)3)25-28-19/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,21,27)(H,22,23)
• InChIKey: XCSLLBVLVIWVLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-1H-1,3-benzodiazol-6-yl)-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-ethyl-3H-1,3-benzodiazol-5-yl)-3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
• 别名: N-(2-ethyl-1H-benzimidazol-6-yl)-3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.24531
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0512457
• LogD (pH = 7.4): 3.7505805
• Log P: 3.7775078
• 摩尔折射率: 107.894 cm^3
• 极化性: 41.05051 Å^3
• 极化表面积: 99.94 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: 2
• Log P: 1.76
• LOG S: -3.48
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 4