[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl})methylamine

• ChemBase编号: 771279
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n1c(noc1C1CCCC1)CN(Cc1n(ccn1)CCOC)C
• Canonical SMILES: COCCn1ccnc1CN(Cc1noc(n1)C1CCCC1)C
• InChI: InChI=1S/C16H25N5O2/c1-20(12-15-17-7-8-21(15)9-10-22-2)11-14-18-16(23-19-14)13-5-3-4-6-13/h7-8,13H,3-6,9-12H2,1-2H3
• InChIKey: FLQFKWIECGDADJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl})methylamine
• IUPAC传统名: [(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]({[1-(2-methoxyethyl)imidazol-2-yl]methyl})methylamine
• 别名: 1-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-N-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2580241
• LogD (pH = 7.4): 1.7956824
• Log P: 1.8125001
• 摩尔折射率: 88.604 cm^3
• 极化性: 33.457867 Å^3
• 极化表面积: 69.21 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: 6
• 质子供体: 0
• Log P: 1.59
• LOG S: -1.88
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 8