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

• ChemBase编号: 590897
• 分子式: C24H30F2N2O2
• 平均质量: 416.5040064
• 单一同位素质量: 416.22753465
• SMILES: c1(nc(c(o1)C)CN(CC12CC3CC(C1)CC(C2)C3)CCO)c1c(c(F)ccc1)F
• Canonical SMILES: OCCN(CC12CC3CC(C2)CC(C1)C3)Cc1nc(oc1C)c1cccc(c1F)F
• InChI: InChI=1S/C24H30F2N2O2/c1-15-21(27-23(30-15)19-3-2-4-20(25)22(19)26)13-28(5-6-29)14-24-10-16-7-17(11-24)9-18(8-16)12-24/h2-4,16-18,29H,5-14H2,1H3
• InChIKey: XNKHQEDCVZNLEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(adamantan-1-ylmethyl)({[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[(adamantan-1-ylmethyl)({[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]ethanol
• 别名: 2-((1-adamantylmethyl){[2-(2,3-difluorophenyl)-5-methyl-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): 1.5438726
• LogD (pH = 7.4): 3.318006
• Log P: 4.183529
• 摩尔折射率: 121.9488 cm^3
• 极化性: 43.424294 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: 4.97
• LOG S: -4.32
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7