2-[(adamantan-1-ylmethyl)({[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 462911
• 分子式: C22H30N2O2S
• 平均质量: 386.5508
• 单一同位素质量: 386.20279921
• SMILES: c1(nc(c(o1)C)CN(CC12CC3CC(C1)CC(C2)C3)CCO)c1cscc1
• Canonical SMILES: OCCN(CC12CC3CC(C2)CC(C1)C3)Cc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C22H30N2O2S/c1-15-20(23-21(26-15)19-2-5-27-13-19)12-24(3-4-25)14-22-9-16-6-17(10-22)8-18(7-16)11-22/h2,5,13,16-18,25H,3-4,6-12,14H2,1H3
• InChIKey: BYHXRPILVKLNQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(adamantan-1-ylmethyl)({[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[(adamantan-1-ylmethyl)({[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl})amino]ethanol
• 别名: 2-((1-adamantylmethyl){[5-methyl-2-(3-thienyl)-1,3-oxazol-4-yl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.59248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0247543
• LogD (pH = 7.4): 2.798796
• Log P: 3.678567
• 摩尔折射率: 118.6218 cm^3
• 极化性: 42.75317 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.65
• LOG S: -3.73
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7