(2-methoxyethyl)(methyl){[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 475301
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN(CCOC)C
• Canonical SMILES: COCCN(Cc1nc(oc1C)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C21H24N2O2/c1-16-20(15-23(2)13-14-24-3)22-21(25-16)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3
• InChIKey: PSSIZBCQXBPURG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)(methyl){[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: (2-methoxyethyl)(methyl){[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}amine
• 别名: N-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methoxy-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0115755
• LogD (pH = 7.4): 3.5297859
• Log P: 3.7625873
• 摩尔折射率: 111.2189 cm^3
• 极化性: 40.794823 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.97
• LOG S: -3.78
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6