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

• ChemBase编号: 602668
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN(C1CCOCC1)C
• Canonical SMILES: CN(C1CCOCC1)Cc1nc(oc1C)c1cccc(c1)C
• InChI: InChI=1S/C18H24N2O2/c1-13-5-4-6-15(11-13)18-19-17(14(2)22-18)12-20(3)16-7-9-21-10-8-16/h4-6,11,16H,7-10,12H2,1-3H3
• InChIKey: GUHOYCGKBAXZGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}oxan-4-amine
• IUPAC传统名: N-methyl-N-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}oxan-4-amine
• 别名: N-methyl-N-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}tetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.0515388
• LogD (pH = 7.4): 1.721652
• Log P: 2.636945
• 摩尔折射率: 98.5559 cm^3
• 极化性: 34.49546 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.61
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4