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

• ChemBase编号: 555041
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(nc(on1)CN(Cc1c(cncc1)C)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CN(Cc1ccncc1C)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H28N4O/c1-17-6-8-20(9-7-17)23(11-4-5-12-23)22-25-21(28-26-22)16-27(3)15-19-10-13-24-14-18(19)2/h6-10,13-14H,4-5,11-12,15-16H2,1-3H3
• InChIKey: FYZLGVBPEJBNJJ-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)[(3-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)[(3-methylpyridin-4-yl)methyl]amine
• 别名: N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-[(3-methyl-4-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3685784
• LogD (pH = 7.4): 5.171354
• Log P: 5.198428
• 摩尔折射率: 123.3979 cm^3
• 极化性: 42.699177 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: 3.94
• LOG S: -3.95
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6