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

• ChemBase编号: 402035
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: n1c(c(oc1c1occc1)C)CN(C(c1nccs1)C)C
• Canonical SMILES: CN(C(c1nccs1)C)Cc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C15H17N3O2S/c1-10(15-16-6-8-21-15)18(3)9-12-11(2)20-14(17-12)13-5-4-7-19-13/h4-8,10H,9H2,1-3H3
• InChIKey: HISUFIZNUNWXLA-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-(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-(1,3-thiazol-2-yl)ethyl]amine
• 别名: N-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-1-(1,3-thiazol-2-yl)ethanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -1.59
• 极化表面积: 55.3 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7293881
• LogD (pH = 7.4): 2.23538
• Log P: 2.2477806
• 摩尔折射率: 91.072 cm^3
• 极化性: 31.504282 Å^3
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5