N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 828176
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(noc1CNC(=O)C1(N2CCCC2)CCCC1)c1cnccc1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H23N5O2/c24-17(18(7-1-2-8-18)23-10-3-4-11-23)20-13-15-21-16(22-25-15)14-6-5-9-19-12-14/h5-6,9,12H,1-4,7-8,10-11,13H2,(H,20,24)
• InChIKey: XOPLSBAPMUVYPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.423807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.091987
• LogD (pH = 7.4): 0.70501
• Log P: 1.6659242
• 摩尔折射率: 104.5955 cm^3
• 极化性: 36.36482 Å^3
• 极化表面积: 84.15 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: 1.3
• LOG S: -2.8
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5