N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-1-(pyrrolidin-1-yl)cyclohexane-1-carboxamide

• ChemBase编号: 620384
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: n1c(onc1CCNC(=O)C1(N2CCCC2)CCCCC1)CO
• Canonical SMILES: OCc1onc(n1)CCNC(=O)C1(CCCCC1)N1CCCC1
• InChI: InChI=1S/C16H26N4O3/c21-12-14-18-13(19-23-14)6-9-17-15(22)16(7-2-1-3-8-16)20-10-4-5-11-20/h21H,1-12H2,(H,17,22)
• InChIKey: YZWLUJTZXAAJQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-1-(pyrrolidin-1-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-1-(pyrrolidin-1-yl)cyclohexane-1-carboxamide
• 别名: N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-1-pyrrolidin-1-ylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.815834
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.40463
• LogD (pH = 7.4): -0.7510356
• Log P: 0.8649223
• 摩尔折射率: 86.9683 cm^3
• 极化性: 33.166386 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.07
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6