4-({[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}amino)-N-ethyl-3-methylbenzamide

• ChemBase编号: 578150
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1c(noc1CNC(=O)Nc1c(cc(C(=O)NCC)cc1)C)C1CCCCC1
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)C)NC(=O)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C20H27N5O3/c1-3-21-19(26)15-9-10-16(13(2)11-15)23-20(27)22-12-17-24-18(25-28-17)14-7-5-4-6-8-14/h9-11,14H,3-8,12H2,1-2H3,(H,21,26)(H2,22,23,27)
• InChIKey: TXXMOFPGQDLJOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.052035
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.3318357
• LogD (pH = 7.4): 3.331835
• Log P: 3.331836
• 摩尔折射率: 108.6416 cm^3
• 极化性: 39.61522 Å^3
• 极化表面积: 109.15 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: 5
• 质子供体: 3
• Log P: 2.93
• LOG S: -4.51
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 6