[(dimethyl-1,2-oxazol-4-yl)methyl]({[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl})methylamine

• ChemBase编号: 847505
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: c1(c(onc1C)C)CN(CC1=CC[C@@H]2C([C@H]1C2)(C)C)C
• Canonical SMILES: CN(Cc1c(C)noc1C)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C17H26N2O/c1-11-15(12(2)20-18-11)10-19(5)9-13-6-7-14-8-16(13)17(14,3)4/h6,14,16H,7-10H2,1-5H3/t14-,16-/m0/s1
• InChIKey: MWJRGWWTJGXFEG-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl]({[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl})methylamine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl]({[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl})methylamine
• 别名: 1-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]-N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.2076902
• LogD (pH = 7.4): 1.9687413
• Log P: 2.649587
• 摩尔折射率: 84.0196 cm^3
• 极化性: 31.761395 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.23
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4