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

• ChemBase编号: 398759
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(nc(on1)CN(Cc1oc(cc1)C)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CN(Cc1ccc(o1)C)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H27N3O2/c1-16-6-9-18(10-7-16)22(12-4-5-13-22)21-23-20(27-24-21)15-25(3)14-19-11-8-17(2)26-19/h6-11H,4-5,12-15H2,1-3H3
• InChIKey: GLPNPOSSKFHIRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methylfuran-2-yl)methyl]({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: methyl[(5-methylfuran-2-yl)methyl]({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: N-methyl-1-(5-methyl-2-furyl)-N-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.507124
• LogD (pH = 7.4): 5.1266136
• Log P: 5.1445093
• 摩尔折射率: 118.0542 cm^3
• 极化性: 40.45761 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.66
• LOG S: -5.0
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 6