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

• ChemBase编号: 437921
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN(CC12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(o1)C)CN(CC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C25H34N2O3/c1-16-21(26-24(30-16)20-5-6-22(28-3)23(10-20)29-4)14-27(2)15-25-11-17-7-18(12-25)9-19(8-17)13-25/h5-6,10,17-19H,7-9,11-15H2,1-4H3
• InChIKey: SXCMVVORYXDZLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4790792
• LogD (pH = 7.4): 3.2438176
• Log P: 4.2728844
• 摩尔折射率: 128.1501 cm^3
• 极化性: 46.66345 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 4.98
• LOG S: -3.89
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5