N-methyl-N-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}oxolan-3-amine

• ChemBase编号: 408300
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN(C1CCOC1)C
• Canonical SMILES: CN(C1COCC1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-16-21(14-24(2)18-11-12-25-15-18)23-22(26-16)17-7-6-10-20(13-17)27-19-8-4-3-5-9-19/h3-10,13,18H,11-12,14-15H2,1-2H3
• InChIKey: ODJNSKLZIWFMQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}oxolan-3-amine
• IUPAC传统名: N-methyl-N-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}oxolan-3-amine
• 别名: N-methyl-N-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}tetrahydro-3-furanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8407922
• LogD (pH = 7.4): 3.342832
• Log P: 3.5638509
• 摩尔折射率: 114.8901 cm^3
• 极化性: 41.21863 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.13
• LOG S: -3.1
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6