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

• ChemBase编号: 731647
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN(C1CCOCC1)C
• Canonical SMILES: CN(C1CCOCC1)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H24N2O2/c1-15-20(14-23(2)19-9-11-24-12-10-19)22-21(25-15)18-8-7-16-5-3-4-6-17(16)13-18/h3-8,13,19H,9-12,14H2,1-2H3
• InChIKey: YXWWKZSFBKEFFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}oxan-4-amine
• IUPAC传统名: N-methyl-N-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}oxan-4-amine
• 别名: N-methyl-N-{[5-methyl-2-(2-naphthyl)-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): 0.4252983
• LogD (pH = 7.4): 2.1985183
• Log P: 3.1130004
• 摩尔折射率: 109.9649 cm^3
• 极化性: 40.2881 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: 2.78
• LOG S: -3.33
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4