[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]({[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl})methylamine

• ChemBase编号: 554574
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1c(noc1C1CCC1)CN(Cc1cc(Cn2ncnc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C19H24N6O2/c1-24(11-18-22-19(27-23-18)15-4-3-5-15)9-14-6-7-17(26-2)16(8-14)10-25-13-20-12-21-25/h6-8,12-13,15H,3-5,9-11H2,1-2H3
• InChIKey: ZKZSMQORHNGRAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]({[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl})methylamine
• IUPAC传统名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]({[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl})methylamine
• 别名: 1-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-N-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.001396
• LogD (pH = 7.4): 2.3742857
• Log P: 2.3818803
• 摩尔折射率: 114.9343 cm^3
• 极化性: 38.457054 Å^3
• 极化表面积: 82.1 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: 7
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.23
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 8