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

• ChemBase编号: 497746
• 分子式: C18H20FN3O2S
• 平均质量: 361.4337032
• 单一同位素质量: 361.12602612
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(C(c1nccs1)C)C
• Canonical SMILES: COc1cc(ccc1F)c1nc(c(o1)C)CN(C(c1nccs1)C)C
• InChI: InChI=1S/C18H20FN3O2S/c1-11(18-20-7-8-25-18)22(3)10-15-12(2)24-17(21-15)13-5-6-14(19)16(9-13)23-4/h5-9,11H,10H2,1-4H3
• InChIKey: PLHVYASICFUKOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6201978
• LogD (pH = 7.4): 3.1587377
• Log P: 3.1725647
• 摩尔折射率: 105.3607 cm^3
• 极化性: 36.81056 Å^3
• 极化表面积: 51.39 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: 2.67
• LOG S: -2.81
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5