3-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

• ChemBase编号: 766804
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: n1c(onc1CCNC(=O)Nc1ccc(OC2CCN(CC2)C)cc1)CO
• Canonical SMILES: OCc1onc(n1)CCNC(=O)Nc1ccc(cc1)OC1CCN(CC1)C
• InChI: InChI=1S/C18H25N5O4/c1-23-10-7-15(8-11-23)26-14-4-2-13(3-5-14)20-18(25)19-9-6-16-21-17(12-24)27-22-16/h2-5,15,24H,6-12H2,1H3,(H2,19,20,25)
• InChIKey: OYHJOCZVYZYATQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• IUPAC传统名: 3-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• 别名: N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-N'-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

理论计算性质

JChem

• Acid pKa: 12.802152
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2532136
• LogD (pH = 7.4): -0.48403364
• Log P: 0.71948117
• 摩尔折射率: 101.9904 cm^3
• 极化性: 37.93824 Å^3
• 极化表面积: 112.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.19
• LOG S: -3.41
• 极化表面积: 112.75 Å^2
• 可自由旋转的化学键: 7