3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-[4-(piperidine-1-carbonyl)phenyl]urea

• ChemBase编号: 706193
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: n1c(noc1COC)CNC(=O)Nc1ccc(C(=O)N2CCCCC2)cc1
• Canonical SMILES: COCc1onc(n1)CNC(=O)Nc1ccc(cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H23N5O4/c1-26-12-16-21-15(22-27-16)11-19-18(25)20-14-7-5-13(6-8-14)17(24)23-9-3-2-4-10-23/h5-8H,2-4,9-12H2,1H3,(H2,19,20,25)
• InChIKey: RMHWVSFRAYZENO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-[4-(piperidine-1-carbonyl)phenyl]urea
• IUPAC传统名: 3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-[4-(piperidine-1-carbonyl)phenyl]urea
• 别名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-N'-[4-(piperidin-1-ylcarbonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.932529
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3076599
• LogD (pH = 7.4): 1.3076588
• Log P: 1.30766
• 摩尔折射率: 101.1417 cm^3
• 极化性: 36.83178 Å^3
• 极化表面积: 109.59 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: 0.3
• LOG S: -3.49
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 6