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

• ChemBase编号: 728302
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n1c(noc1CN(Cc1n(ccn1)CC)C)C1CC1
• Canonical SMILES: CCn1ccnc1CN(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C13H19N5O/c1-3-18-7-6-14-11(18)8-17(2)9-12-15-13(16-19-12)10-4-5-10/h6-7,10H,3-5,8-9H2,1-2H3
• InChIKey: ADSAXRFAGWGGPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl][(1-ethyl-1H-imidazol-2-yl)methyl]methylamine
• IUPAC传统名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl][(1-ethylimidazol-2-yl)methyl]methylamine
• 别名: 1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(1-ethyl-1H-imidazol-2-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): 0.85893756
• LogD (pH = 7.4): 1.4226309
• Log P: 1.4408717
• 摩尔折射率: 73.1071 cm^3
• 极化性: 27.23429 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.18
• LOG S: -1.2
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5