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

• ChemBase编号: 593100
• 分子式: C26H28N4O
• 平均质量: 412.52672
• 单一同位素质量: 412.22631154
• SMILES: c1(nc(on1)CN(Cc1c2c(ncc1)cccc2)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CN(Cc1ccnc2c1cccc2)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C26H28N4O/c1-19-9-11-21(12-10-19)26(14-5-6-15-26)25-28-24(31-29-25)18-30(2)17-20-13-16-27-23-8-4-3-7-22(20)23/h3-4,7-13,16H,5-6,14-15,17-18H2,1-2H3
• InChIKey: XLJVQWBFVKVOJU-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-4-ylmethyl)amine
• IUPAC传统名: methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)(quinolin-4-ylmethyl)amine
• 别名: N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-(4-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.851144
• LogD (pH = 7.4): 6.0059896
• Log P: 6.086604
• 摩尔折射率: 134.4349 cm^3
• 极化性: 48.488865 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: -5.06
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6