methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)(quinolin-2-ylmethyl)amine

• ChemBase编号: 313995
• 分子式: C26H28N4O
• 平均质量: 412.52672
• 单一同位素质量: 412.22631154
• SMILES: c1(nc(on1)CN(Cc1nc2c(cc1)cccc2)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CN(Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C26H28N4O/c1-19-9-12-21(13-10-19)26(15-5-6-16-26)25-28-24(31-29-25)18-30(2)17-22-14-11-20-7-3-4-8-23(20)27-22/h3-4,7-14H,5-6,15-18H2,1-2H3
• InChIKey: JYAVMPHGSKGPMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)(quinolin-2-ylmethyl)amine
• IUPAC传统名: methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)(quinolin-2-ylmethyl)amine
• 别名: N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-(2-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.993946
• LogD (pH = 7.4): 6.24144
• Log P: 6.2457147
• 摩尔折射率: 133.9127 cm^3
• 极化性: 48.489273 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.87
• LOG S: -5.35
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6