[(5-cyclopropyl-1,2-oxazol-3-yl)methyl][(2,2-dimethyloxan-4-yl)methyl]methylamine

• ChemBase编号: 774832
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: c1(cc(no1)CN(CC1CC(OCC1)(C)C)C)C1CC1
• Canonical SMILES: CN(Cc1noc(c1)C1CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C16H26N2O2/c1-16(2)9-12(6-7-19-16)10-18(3)11-14-8-15(20-17-14)13-4-5-13/h8,12-13H,4-7,9-11H2,1-3H3
• InChIKey: IVMKQBCRNKTIJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl][(2,2-dimethyloxan-4-yl)methyl]methylamine
• IUPAC传统名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl][(2,2-dimethyloxan-4-yl)methyl]methylamine
• 别名: 1-(5-cyclopropylisoxazol-3-yl)-N-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.28474307
• LogD (pH = 7.4): 1.4682585
• Log P: 2.102929
• 摩尔折射率: 80.2141 cm^3
• 极化性: 30.930199 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.24
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5