(2R,6S)-2,6-dimethyl-4-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}morpholine

• ChemBase编号: 512066
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c1-16-13-25(14-17(2)26-16)15-22-18(3)27-23(24-22)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-12,16-17H,13-15H2,1-3H3/t16-,17+
• InChIKey: AYULYTHZBWJCIE-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}morpholine
• 别名: (2R*,6S*)-4-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4359527
• LogD (pH = 7.4): 4.3787932
• Log P: 4.4242125
• 摩尔折射率: 118.0875 cm^3
• 极化性: 43.74627 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.81
• LOG S: -4.55
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4