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

• ChemBase编号: 449522
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: n1c(noc1CN(CC1CC(OCC1)(C)C)C)C1CC1
• Canonical SMILES: CN(Cc1onc(n1)C1CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C15H25N3O2/c1-15(2)8-11(6-7-19-15)9-18(3)10-13-16-14(17-20-13)12-4-5-12/h11-12H,4-10H2,1-3H3
• InChIKey: MNQDGWIHAMFDKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.048179384
• LogD (pH = 7.4): 1.6248288
• Log P: 2.0271497
• 摩尔折射率: 78.9179 cm^3
• 极化性: 30.068888 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.25
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5