1-{2-[methyl({5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl})amino]ethyl}cyclopentan-1-ol

• ChemBase编号: 454524
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1c(onc1C(C)C)c1cnc(N(CCC2(O)CCCC2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)C(C)C)CCC1(O)CCCC1
• InChI: InChI=1S/C18H26N4O2/c1-13(2)16-20-17(24-21-16)14-6-7-15(19-12-14)22(3)11-10-18(23)8-4-5-9-18/h6-7,12-13,23H,4-5,8-11H2,1-3H3
• InChIKey: ZYITUVNZEJAVRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl({5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl})amino]ethyl}cyclopentan-1-ol
• IUPAC传统名: 1-(2-{[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl](methyl)amino}ethyl)cyclopentan-1-ol
• 别名: 1-{2-[[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl](methyl)amino]ethyl}cyclopentanol

理论计算性质

JChem

• Acid pKa: 14.740938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5095615
• LogD (pH = 7.4): 3.5988793
• Log P: 3.6001523
• 摩尔折射率: 105.6472 cm^3
• 极化性: 36.027645 Å^3
• 极化表面积: 75.28 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: 5
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.61
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 6