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

• ChemBase编号: 612831
• 分子式: C22H30N2O2S
• 平均质量: 386.5508
• 单一同位素质量: 386.20279921
• SMILES: n1c(oc(c1CN(CC12CC3CC(C1)CC(C2)C3)CCO)C)c1sccc1
• Canonical SMILES: OCCN(CC12CC3CC(C2)CC(C1)C3)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C22H30N2O2S/c1-15-19(23-21(26-15)20-3-2-6-27-20)13-24(4-5-25)14-22-10-16-7-17(11-22)9-18(8-16)12-22/h2-3,6,16-18,25H,4-5,7-14H2,1H3
• InChIKey: IRUBGAYJOZSUGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(adamantan-1-ylmethyl)({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[(adamantan-1-ylmethyl)({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl})amino]ethanol
• 别名: 2-((1-adamantylmethyl){[5-methyl-2-(2-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): 1.0400681
• LogD (pH = 7.4): 2.8142006
• Log P: 3.675273
• 摩尔折射率: 118.4059 cm^3
• 极化性: 42.760612 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: 4.86
• LOG S: -3.55
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7