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

• ChemBase编号: 428158
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: n1c(c(oc1c1occc1)C)CN(C(c1nc(cs1)C)C)C
• Canonical SMILES: CN(C(c1scc(n1)C)C)Cc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C16H19N3O2S/c1-10-9-22-16(17-10)11(2)19(4)8-13-12(3)21-15(18-13)14-6-5-7-20-14/h5-7,9,11H,8H2,1-4H3
• InChIKey: HSYGDIDEFTWVAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: {[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amine
• 别名: N-{[2-(2-furyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6816244
• LogD (pH = 7.4): 2.3578744
• Log P: 2.3791509
• 摩尔折射率: 95.6635 cm^3
• 极化性: 33.258495 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.18
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5