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

• ChemBase编号: 357454
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN(C1CCOC1)C
• Canonical SMILES: CN(C1COCC1)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H22N2O2/c1-14-19(12-22(2)18-9-10-23-13-18)21-20(24-14)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11,18H,9-10,12-13H2,1-2H3
• InChIKey: JRDYITCUTFHJPX-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}oxolan-3-amine
• IUPAC传统名: N-methyl-N-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}oxolan-3-amine
• 别名: N-methyl-N-{[5-methyl-2-(2-naphthyl)-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): 1.3279722
• LogD (pH = 7.4): 2.83119
• Log P: 3.0530405
• 摩尔折射率: 105.0995 cm^3
• 极化性: 38.441517 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: 3.21
• LOG S: -2.83
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4