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

• ChemBase编号: 788366
• 分子式: C24H31FN2O2
• 平均质量: 398.5135432
• 单一同位素质量: 398.23695646
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN(CC12CC3CC(C1)CC(C2)C3)CCO
• Canonical SMILES: OCCN(CC12CC3CC(C2)CC(C1)C3)Cc1nc(oc1C)c1cccc(c1)F
• InChI: InChI=1S/C24H31FN2O2/c1-16-22(26-23(29-16)20-3-2-4-21(25)10-20)14-27(5-6-28)15-24-11-17-7-18(12-24)9-19(8-17)13-24/h2-4,10,17-19,28H,5-9,11-15H2,1H3
• InChIKey: PWBXNKIRBODVLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(adamantan-1-ylmethyl)({[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[(adamantan-1-ylmethyl)({[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]ethanol
• 别名: 2-((1-adamantylmethyl){[2-(3-fluorophenyl)-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): 1.3829433
• LogD (pH = 7.4): 3.1569314
• Log P: 4.040827
• 摩尔折射率: 121.7324 cm^3
• 极化性: 43.7382 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: 4.89
• LOG S: -4.01
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7