(furan-2-ylmethyl)({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl})(prop-2-yn-1-yl)amine

• ChemBase编号: 825244
• 分子式: C17H16N2O2S
• 平均质量: 312.38614
• 单一同位素质量: 312.09324876
• SMILES: n1c(oc(c1CN(Cc1occc1)CC#C)C)c1sccc1
• Canonical SMILES: C#CCN(Cc1nc(oc1C)c1cccs1)Cc1ccco1
• InChI: InChI=1S/C17H16N2O2S/c1-3-8-19(11-14-6-4-9-20-14)12-15-13(2)21-17(18-15)16-7-5-10-22-16/h1,4-7,9-10H,8,11-12H2,2H3
• InChIKey: FHJPSFQHQFNEOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl})(prop-2-yn-1-yl)amine
• IUPAC传统名: (furan-2-ylmethyl)({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl})prop-2-yn-1-ylamine
• 别名: (2-furylmethyl){[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}2-propyn-1-ylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3713508
• LogD (pH = 7.4): 2.9371767
• Log P: 2.9522884
• 摩尔折射率: 96.5128 cm^3
• 极化性: 33.11495 Å^3
• 极化表面积: 42.41 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: 4
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.11
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 7