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

• ChemBase编号: 850395
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: c1(nc(on1)CN1C[C@@H](O[C@@H](C1)C)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H25N3O5/c1-11-8-21(9-12(2)25-11)10-15-19-18(20-26-15)13-6-7-14(22-3)17(24-5)16(13)23-4/h6-7,11-12H,8-10H2,1-5H3/t11-,12+
• InChIKey: XVXZGXHZNSUQEL-TXEJJXNPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.690136 Å^3
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6540998
• LogD (pH = 7.4): 2.1744738
• Log P: 2.1874878
• 摩尔折射率: 107.2566 cm^3

Provided by Chembridge

• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 8
• 质子供体: 0
• Log P: 1.24
• LOG S: -1.61