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

• ChemBase编号: 582690
• 分子式: C15H22ClN5O
• 平均质量: 323.82108
• 单一同位素质量: 323.15128803
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN(Cc1nc(no1)C1CC1)C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C15H22ClN5O/c1-3-4-5-12-17-11(14(16)18-12)8-21(2)9-13-19-15(20-22-13)10-6-7-10/h10H,3-9H2,1-2H3,(H,17,18)
• InChIKey: DOPNZPGNDBZQHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.318114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4802904
• LogD (pH = 7.4): 2.746653
• Log P: 2.7518659
• 摩尔折射率: 86.6881 cm^3
• 极化性: 32.84621 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.43
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 8