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

• ChemBase编号: 411090
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(onc1CN(Cc1n(c2ccc(cc2)OC)ccn1)C)C1CC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN(Cc1noc(n1)C1CC1)C
• InChI: InChI=1S/C18H21N5O2/c1-22(11-16-20-18(25-21-16)13-3-4-13)12-17-19-9-10-23(17)14-5-7-15(24-2)8-6-14/h5-10,13H,3-4,11-12H2,1-2H3
• InChIKey: ALPQCYQLLRRHLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]({[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl})methylamine
• IUPAC传统名: [(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]({[1-(4-methoxyphenyl)imidazol-2-yl]methyl})methylamine
• 别名: 1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-{[1-(4-methoxyphenyl)-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): 2.1787229
• LogD (pH = 7.4): 2.5386763
• Log P: 2.5465794
• 摩尔折射率: 104.9186 cm^3
• 极化性: 36.397156 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.67
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7