1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea

• ChemBase编号: 437801
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1c(noc1C)CN(C(=O)Nc1c(CN(C2CCCCC2)C)cccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccccc1CN(C1CCCCC1)C)Cc1noc(n1)C
• InChI: InChI=1S/C21H31N5O2/c1-4-26(15-20-22-16(2)28-24-20)21(27)23-19-13-9-8-10-17(19)14-25(3)18-11-6-5-7-12-18/h8-10,13,18H,4-7,11-12,14-15H2,1-3H3,(H,23,27)
• InChIKey: BBTYBHIODUGOIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.914766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30780557
• LogD (pH = 7.4): 1.8404844
• Log P: 3.706924
• 摩尔折射率: 112.8767 cm^3
• 极化性: 42.020267 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.6
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7