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

• ChemBase编号: 341192
• 分子式: C19H22FN3O2S
• 平均质量: 375.4602832
• 单一同位素质量: 375.14167618
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(C(c1nc(cs1)C)C)C
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN(C(c1scc(n1)C)C)C)C
• InChI: InChI=1S/C19H22FN3O2S/c1-11-10-26-19(21-11)12(2)23(4)9-16-13(3)25-18(22-16)14-6-7-15(20)17(8-14)24-5/h6-8,10,12H,9H2,1-5H3
• InChIKey: XKHSWQMQYSKYGO-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-(4-methyl-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-(4-methyl-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-(4-methyl-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): 2.5669506
• LogD (pH = 7.4): 3.2801914
• Log P: 3.3039348
• 摩尔折射率: 109.9522 cm^3
• 极化性: 38.563255 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: 3.16
• LOG S: -3.4
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5