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

• ChemBase编号: 823910
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1c(noc1CNC(=O)Nc1cc(CN2C(C)CCCC2)ccc1)COC
• Canonical SMILES: COCc1noc(n1)CNC(=O)Nc1cccc(c1)CN1CCCCC1C
• InChI: InChI=1S/C19H27N5O3/c1-14-6-3-4-9-24(14)12-15-7-5-8-16(10-15)21-19(25)20-11-18-22-17(13-26-2)23-27-18/h5,7-8,10,14H,3-4,6,9,11-13H2,1-2H3,(H2,20,21,25)
• InChIKey: AZMCAIMSSAVTOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.444711
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8655578
• LogD (pH = 7.4): 0.78987
• Log P: 2.401289
• 摩尔折射率: 105.2314 cm^3
• 极化性: 39.1297 Å^3
• 极化表面积: 92.52 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: 6
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.35
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 7