(1-cyclohexylpropan-2-yl)[(dimethyl-1,2-oxazol-4-yl)methyl]amine

• ChemBase编号: 793323
• 分子式: C15H26N2O
• 平均质量: 250.37974
• 单一同位素质量: 250.20451346
• SMILES: c1(c(onc1C)C)CNC(CC1CCCCC1)C
• Canonical SMILES: CC(CC1CCCCC1)NCc1c(C)noc1C
• InChI: InChI=1S/C15H26N2O/c1-11(9-14-7-5-4-6-8-14)16-10-15-12(2)17-18-13(15)3/h11,14,16H,4-10H2,1-3H3
• InChIKey: CKRINNAVOALMDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-cyclohexylpropan-2-yl)[(dimethyl-1,2-oxazol-4-yl)methyl]amine
• IUPAC传统名: (1-cyclohexylpropan-2-yl)[(dimethyl-1,2-oxazol-4-yl)methyl]amine
• 别名: (2-cyclohexyl-1-methylethyl)[(3,5-dimethylisoxazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.037046004
• LogD (pH = 7.4): 1.4178989
• Log P: 3.1245449
• 摩尔折射率: 75.331 cm^3
• 极化性: 29.045784 Å^3
• 极化表面积: 38.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -3.24
• 极化表面积: 38.06 Å^2
• 可自由旋转的化学键: 5