(2R,6S)-4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,6-dimethylmorpholine

• ChemBase编号: 707708
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H26N2O3/c1-12-8-16(6-7-18(12)22-5)19-20-17(15(4)24-19)11-21-9-13(2)23-14(3)10-21/h6-8,13-14H,9-11H2,1-5H3/t13-,14+
• InChIKey: UACLYFPLOHDTNZ-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1379592
• LogD (pH = 7.4): 3.08659
• Log P: 3.1327372
• 摩尔折射率: 104.4557 cm^3
• 极化性: 37.00477 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.07
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3