(adamantan-1-ylmethyl)({[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 356566
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: c1(nc(c(o1)C)CN(CC12CC3CC(C1)CC(C2)C3)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1oc(c(n1)CN(CC12CC3CC(C2)CC(C1)C3)C)C
• InChI: InChI=1S/C24H32N2O2/c1-16-21(25-23(28-16)20-6-4-5-7-22(20)27-3)14-26(2)15-24-11-17-8-18(12-24)10-19(9-17)13-24/h4-7,17-19H,8-15H2,1-3H3
• InChIKey: WBFGAMHGHUGIAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (adamantan-1-ylmethyl)({[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (adamantan-1-ylmethyl)({[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (1-adamantylmethyl){[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6491336
• LogD (pH = 7.4): 3.4153569
• Log P: 4.430556
• 摩尔折射率: 121.6869 cm^3
• 极化性: 44.16111 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.71
• LOG S: -4.1
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5