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

• ChemBase编号: 484743
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: c1(nc(c(o1)C)CN(CC12CC3CC(C1)CC(C2)C3)CCO)c1c(c(OC)ccc1)OC
• Canonical SMILES: OCCN(CC12CC3CC(C2)CC(C1)C3)Cc1nc(oc1C)c1cccc(c1OC)OC
• InChI: InChI=1S/C26H36N2O4/c1-17-22(27-25(32-17)21-5-4-6-23(30-2)24(21)31-3)15-28(7-8-29)16-26-12-18-9-19(13-26)11-20(10-18)14-26/h4-6,18-20,29H,7-16H2,1-3H3
• InChIKey: AEGCZNLXYIITKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(adamantan-1-ylmethyl)({[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[(adamantan-1-ylmethyl)({[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]ethanol
• 别名: 2-((1-adamantylmethyl){[2-(2,3-dimethoxyphenyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.93686503
• LogD (pH = 7.4): 2.710976
• Log P: 3.5827825
• 摩尔折射率: 134.4424 cm^3
• 极化性: 49.12841 Å^3
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.9
• LOG S: -3.52
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 7