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

• ChemBase编号: 499342
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n1c(noc1C1CCC1)CN(Cc1n(ccn1)C)CC
• Canonical SMILES: CCN(Cc1nccn1C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C14H21N5O/c1-3-19(10-13-15-7-8-18(13)2)9-12-16-14(20-17-12)11-5-4-6-11/h7-8,11H,3-6,9-10H2,1-2H3
• InChIKey: DGMCWBMHMWVIAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2770144
• LogD (pH = 7.4): 1.8423693
• Log P: 1.8611109
• 摩尔折射率: 77.7081 cm^3
• 极化性: 29.070133 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: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -0.83
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6