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

• ChemBase编号: 836460
• 分子式: C26H28N4O
• 平均质量: 412.52672
• 单一同位素质量: 412.22631154
• SMILES: c1(nc(on1)CN(Cc1c2c(cncc2)ccc1)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C26H28N4O/c1-19-8-10-22(11-9-19)26(13-3-4-14-26)25-28-24(31-29-25)18-30(2)17-21-7-5-6-20-16-27-15-12-23(20)21/h5-12,15-16H,3-4,13-14,17-18H2,1-2H3
• InChIKey: OESFBJYADAEHCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)(methyl)({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)(methyl)({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: (5-isoquinolinylmethyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2688637
• LogD (pH = 7.4): 5.593771
• Log P: 5.699491
• 摩尔折射率: 134.8069 cm^3
• 极化性: 48.483177 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: 4.66
• LOG S: -5.12
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6