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

• ChemBase编号: 345265
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(Cc1nc(oc1C)c1cccc(c1)C)C
• InChI: InChI=1S/C21H24N2O2/c1-15-7-5-9-18(11-15)21-22-20(16(2)25-21)14-23(3)13-17-8-6-10-19(12-17)24-4/h5-12H,13-14H2,1-4H3
• InChIKey: IAFXGKSFDHGODW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methoxyphenyl)methyl](methyl){[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: [(3-methoxyphenyl)methyl](methyl){[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}amine
• 别名: (3-methoxybenzyl)methyl{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5672429
• LogD (pH = 7.4): 4.040603
• Log P: 4.242561
• 摩尔折射率: 111.1562 cm^3
• 极化性: 39.295788 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.16
• LOG S: -3.74
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5