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

• ChemBase编号: 371573
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(nc(c(o1)C)CN(Cc1cc(OC)ccc1)C)c1cocc1
• Canonical SMILES: COc1cccc(c1)CN(Cc1nc(oc1C)c1cocc1)C
• InChI: InChI=1S/C18H20N2O3/c1-13-17(19-18(23-13)15-7-8-22-12-15)11-20(2)10-14-5-4-6-16(9-14)21-3/h4-9,12H,10-11H2,1-3H3
• InChIKey: FKOVTBQXOLSXBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}[(3-methoxyphenyl)methyl]methylamine
• IUPAC传统名: {[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}[(3-methoxyphenyl)methyl]methylamine
• 别名: 1-[2-(3-furyl)-5-methyl-1,3-oxazol-4-yl]-N-(3-methoxybenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2118981
• LogD (pH = 7.4): 2.67421
• Log P: 2.8693848
• 摩尔折射率: 98.6284 cm^3
• 极化性: 34.37849 Å^3
• 极化表面积: 51.64 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: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -1.96
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 5