{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine

• ChemBase编号: 480236
• 分子式: C16H18N2OS
• 平均质量: 286.39192
• 单一同位素质量: 286.11398421
• SMILES: n1c(c2sc(cc2)C)oc(c1CN(CC#C)CC=C)C
• Canonical SMILES: C=CCN(Cc1nc(oc1C)c1ccc(s1)C)CC#C
• InChI: InChI=1S/C16H18N2OS/c1-5-9-18(10-6-2)11-14-13(4)19-16(17-14)15-8-7-12(3)20-15/h1,6-8H,2,9-11H2,3-4H3
• InChIKey: ZGLLHMQSGMVHKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine
• IUPAC传统名: {[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)prop-2-yn-1-ylamine
• 别名: N-{[5-methyl-2-(5-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-N-2-propyn-1-yl-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.686195
• LogD (pH = 7.4): 3.5118809
• Log P: 3.5446792
• 摩尔折射率: 93.7283 cm^3
• 极化性: 31.857298 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.97
• LOG S: -3.37
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 7