(3S)-4-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3-ethylmorpholine

• ChemBase编号: 428056
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: n1c(cc(o1)CN1[C@H](COCC1)CC)C1CCCCC1
• Canonical SMILES: CC[C@H]1COCCN1Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C16H26N2O2/c1-2-14-12-19-9-8-18(14)11-15-10-16(17-20-15)13-6-4-3-5-7-13/h10,13-14H,2-9,11-12H2,1H3/t14-/m0/s1
• InChIKey: NWWCETVBWMXYDY-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3-ethylmorpholine
• IUPAC传统名: (3S)-4-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3-ethylmorpholine
• 别名: (3S)-4-[(3-cyclohexylisoxazol-5-yl)methyl]-3-ethylmorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.25115
• LogD (pH = 7.4): 3.126924
• Log P: 3.1646585
• 摩尔折射率: 79.7312 cm^3
• 极化性: 30.928135 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.43
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4