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

• ChemBase编号: 511375
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: c1(nc(c(o1)C)CN1C[C@@H](O[C@@H](C1)C)C)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1C[C@H](C)O[C@@H](C1)C)F
• InChI: InChI=1S/C18H23FN2O3/c1-11-8-21(9-12(2)23-11)10-17-13(3)24-18(20-17)15-7-14(22-4)5-6-16(15)19/h5-7,11-12H,8-10H2,1-4H3/t11-,12+
• InChIKey: QSVQYJJZUKYBEP-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{[2-(2-fluoro-5-methoxyphenyl)-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): 1.877328
• LogD (pH = 7.4): 2.7269397
• Log P: 2.7620177
• 摩尔折射率: 99.6309 cm^3
• 极化性: 34.92319 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: 3.17
• LOG S: -2.6
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3