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

• ChemBase编号: 576073
• 分子式: C18H19FN2OS
• 平均质量: 330.4196632
• 单一同位素质量: 330.12021246
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN(C(c1sccc1)C)C
• Canonical SMILES: CN(C(c1cccs1)C)Cc1nc(oc1C)c1ccc(cc1)F
• InChI: InChI=1S/C18H19FN2OS/c1-12(17-5-4-10-23-17)21(3)11-16-13(2)22-18(20-16)14-6-8-15(19)9-7-14/h4-10,12H,11H2,1-3H3
• InChIKey: FCKJXFCWVPNXDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3013978
• LogD (pH = 7.4): 3.965073
• Log P: 4.3589687
• 摩尔折射率: 101.1769 cm^3
• 极化性: 35.13172 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 4.08
• LOG S: -4.14
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5