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

• ChemBase编号: 383057
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(nc(c(o1)C)CN(C1CCOCC1)C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN(C1CCOCC1)C
• InChI: InChI=1S/C22H26N2O3/c1-15-20(14-24(2)16-10-12-26-13-11-16)23-22(27-15)19-8-9-21(25-3)18-7-5-4-6-17(18)19/h4-9,16H,10-14H2,1-3H3
• InChIKey: VRUKUHBTALHKLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyloxan-4-amine
• IUPAC传统名: N-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyloxan-4-amine
• 别名: N-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyltetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26864836
• LogD (pH = 7.4): 2.0419059
• Log P: 2.955329
• 摩尔折射率: 116.4281 cm^3
• 极化性: 42.78009 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.85
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4