(cyclohex-3-en-1-ylmethyl)(methyl){[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 841973
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: n1c(noc1CN(CC1CC=CCC1)C)C(C)C
• Canonical SMILES: CN(Cc1onc(n1)C(C)C)CC1CCC=CC1
• InChI: InChI=1S/C14H23N3O/c1-11(2)14-15-13(18-16-14)10-17(3)9-12-7-5-4-6-8-12/h4-5,11-12H,6-10H2,1-3H3
• InChIKey: FESSOCNSLJVUSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclohex-3-en-1-ylmethyl)(methyl){[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: (cyclohex-3-en-1-ylmethyl)[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]methylamine
• 别名: (cyclohex-3-en-1-ylmethyl)[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]methylamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -2.44
• 极化表面积: 42.16 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1790428
• LogD (pH = 7.4): 2.8703344
• Log P: 3.3053732
• 摩尔折射率: 75.2312 cm^3
• 极化性: 28.007578 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5