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

• ChemBase编号: 385661
• 分子式: C19H22FN3O2S
• 平均质量: 375.4602832
• 单一同位素质量: 375.14167618
• SMILES: c1(nc(c(o1)C)CN(C(c1nc(cs1)C)C)C)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)CN(C(c1scc(n1)C)C)C)C)F
• InChI: InChI=1S/C19H22FN3O2S/c1-11-10-26-19(21-11)12(2)23(4)9-17-13(3)25-18(22-17)15-8-14(24-5)6-7-16(15)20/h6-8,10,12H,9H2,1-5H3
• InChIKey: OUKXMYPHPPUMBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-fluoro-5-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-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amine
• 别名: N-{[2-(2-fluoro-5-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): 2.584833
• LogD (pH = 7.4): 3.2813356
• Log P: 3.3039348
• 摩尔折射率: 109.9522 cm^3
• 极化性: 38.57084 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: 3.36
• LOG S: -3.21
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5