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

• ChemBase编号: 821899
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: n1c(c(oc1c1sccc1)C)CN(C(c1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)C(N(Cc1nc(oc1C)c1cccs1)C)C
• InChI: InChI=1S/C19H22N2O2S/c1-13(15-7-5-8-16(11-15)22-4)21(3)12-17-14(2)23-19(20-17)18-9-6-10-24-18/h5-11,13H,12H2,1-4H3
• InChIKey: WSVGXQMJHFXMOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-methoxyphenyl)ethyl](methyl){[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: [1-(3-methoxyphenyl)ethyl](methyl){[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: 1-(3-methoxyphenyl)-N-methyl-N-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0147538
• LogD (pH = 7.4): 3.614952
• Log P: 3.9228623
• 摩尔折射率: 107.4237 cm^3
• 极化性: 38.02011 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: 4.09
• LOG S: -3.53
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5