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

• ChemBase编号: 540070
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(nc(on1)CN(Cc1ncccc1)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CN(Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C)Cc1ccccn1
• InChI: InChI=1S/C22H26N4O/c1-17-8-10-18(11-9-17)22(12-4-5-13-22)21-24-20(27-25-21)16-26(2)15-19-7-3-6-14-23-19/h3,6-11,14H,4-5,12-13,15-16H2,1-2H3
• InChIKey: PIWWSKOXRNURSL-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)(pyridin-2-ylmethyl)amine
• IUPAC传统名: methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)(pyridin-2-ylmethyl)amine
• 别名: N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-(2-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6946273
• LogD (pH = 7.4): 4.855248
• Log P: 4.8577313
• 摩尔折射率: 117.8345 cm^3
• 极化性: 40.93414 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.03
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6