[(2,2-dimethyloxan-4-yl)methyl](ethyl)[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 435497
• 分子式: C16H29N3O2
• 平均质量: 295.42036
• 单一同位素质量: 295.22597718
• SMILES: n1c(noc1CCC)CN(CC1CC(OCC1)(C)C)CC
• Canonical SMILES: CCCc1onc(n1)CN(CC1CCOC(C1)(C)C)CC
• InChI: InChI=1S/C16H29N3O2/c1-5-7-15-17-14(18-21-15)12-19(6-2)11-13-8-9-20-16(3,4)10-13/h13H,5-12H2,1-4H3
• InChIKey: MGARAGIPERTIRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyloxan-4-yl)methyl](ethyl)[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: [(2,2-dimethyloxan-4-yl)methyl](ethyl)[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: N-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0948678
• LogD (pH = 7.4): 2.5442352
• Log P: 2.7309458
• 摩尔折射率: 85.4952 cm^3
• 极化性: 32.63063 Å^3
• 极化表面积: 51.39 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: 2.82
• LOG S: -2.75
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7