[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](2-methoxyethyl)(propan-2-yl)amine

• ChemBase编号: 550023
• 分子式: C12H21N3O2
• 平均质量: 239.31404
• 单一同位素质量: 239.16337693
• SMILES: n1c(noc1CN(C(C)C)CCOC)C1CC1
• Canonical SMILES: COCCN(C(C)C)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C12H21N3O2/c1-9(2)15(6-7-16-3)8-11-13-12(14-17-11)10-4-5-10/h9-10H,4-8H2,1-3H3
• InChIKey: LCSDKDVKKBYDKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](2-methoxyethyl)(propan-2-yl)amine
• IUPAC传统名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](isopropyl)(2-methoxyethyl)amine
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-(2-methoxyethyl)-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33978966
• LogD (pH = 7.4): 1.6395593
• Log P: 1.760413
• 摩尔折射率: 66.7783 cm^3
• 极化性: 25.281874 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: 0.98
• LOG S: 0.2
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5