4-(4-cyclopentylpyrimidin-2-yl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine

• ChemBase编号: 464974
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(nc(C2CCCC2)ccn1)N1CC(Cc2nc(no2)COC)OCC1
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C18H25N5O3/c1-24-12-16-21-17(26-22-16)10-14-11-23(8-9-25-14)18-19-7-6-15(20-18)13-4-2-3-5-13/h6-7,13-14H,2-5,8-12H2,1H3
• InChIKey: MRAAWELRHOARCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopentylpyrimidin-2-yl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine
• IUPAC传统名: 4-(4-cyclopentylpyrimidin-2-yl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine
• 别名: 4-(4-cyclopentylpyrimidin-2-yl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.5312476
• LogD (pH = 7.4): 2.5393274
• Log P: 2.5394316
• 摩尔折射率: 97.3672 cm^3
• 极化性: 36.318306 Å^3
• 极化表面积: 86.4 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: 7
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.59
• 极化表面积: 86.4 Å^2
• 可自由旋转的化学键: 6