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

• ChemBase编号: 767139
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nc(on1)CN(Cc1nccnc1)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CN(Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C)Cc1cnccn1
• InChI: InChI=1S/C21H25N5O/c1-16-5-7-17(8-6-16)21(9-3-4-10-21)20-24-19(27-25-20)15-26(2)14-18-13-22-11-12-23-18/h5-8,11-13H,3-4,9-10,14-15H2,1-2H3
• InChIKey: WQJLWAMSFKZPAB-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)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)(pyrazin-2-ylmethyl)amine
• 别名: N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-(2-pyrazinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5649598
• LogD (pH = 7.4): 3.6231694
• Log P: 3.6239643
• 摩尔折射率: 115.6776 cm^3
• 极化性: 40.035496 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.1
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6