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

• ChemBase编号: 427962
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n1c(noc1C1CCC1)CN(Cc1c(nc[nH]1)C)CC
• Canonical SMILES: CCN(Cc1[nH]cnc1C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C14H21N5O/c1-3-19(7-12-10(2)15-9-16-12)8-13-17-14(20-18-13)11-5-4-6-11/h9,11H,3-8H2,1-2H3,(H,15,16)
• InChIKey: WECINSROVNYBRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)[(4-methyl-1H-imidazol-5-yl)methyl]amine
• IUPAC传统名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)[(5-methyl-3H-imidazol-4-yl)methyl]amine
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(4-methyl-1H-imidazol-5-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 14.055372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59720993
• LogD (pH = 7.4): 1.4569921
• Log P: 1.5056304
• 摩尔折射率: 77.9534 cm^3
• 极化性: 29.074257 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.01
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6