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

• ChemBase编号: 374258
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(nc(on1)CN(Cc1occc1)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CN(Cc1ccco1)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C21H25N3O2/c1-16-7-9-17(10-8-16)21(11-3-4-12-21)20-22-19(26-23-20)15-24(2)14-18-6-5-13-25-18/h5-10,13H,3-4,11-12,14-15H2,1-2H3
• InChIKey: WSWFKQOIWPTPOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4050837
• LogD (pH = 7.4): 4.972785
• Log P: 4.987984
• 摩尔折射率: 112.9045 cm^3
• 极化性: 38.69222 Å^3
• 极化表面积: 55.3 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: 4.16
• LOG S: -3.92
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 6