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

• ChemBase编号: 656830
• 分子式: C25H33FN2O3
• 平均质量: 428.5395232
• 单一同位素质量: 428.24752115
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(CC12CC3CC(C1)CC(C2)C3)CCO
• Canonical SMILES: OCCN(CC12CC3CC(C2)CC(C1)C3)Cc1nc(oc1C)c1ccc(c(c1)OC)F
• InChI: InChI=1S/C25H33FN2O3/c1-16-22(27-24(31-16)20-3-4-21(26)23(10-20)30-2)14-28(5-6-29)15-25-11-17-7-18(12-25)9-19(8-17)13-25/h3-4,10,17-19,29H,5-9,11-15H2,1-2H3
• InChIKey: PYGHVNSSELKADN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(adamantan-1-ylmethyl)({[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[(adamantan-1-ylmethyl)({[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]ethanol
• 别名: 2-((1-adamantylmethyl){[2-(4-fluoro-3-methoxyphenyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.223091
• LogD (pH = 7.4): 2.9970455
• Log P: 3.8831556
• 摩尔折射率: 128.1956 cm^3
• 极化性: 46.261524 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.78
• LOG S: -3.92
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 7