2-[methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-1-phenylethan-1-ol

• ChemBase编号: 866318
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: c1(nc(on1)CN(CC(c1ccccc1)O)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CN(CC(c1ccccc1)O)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C24H29N3O2/c1-18-10-12-20(13-11-18)24(14-6-7-15-24)23-25-22(29-26-23)17-27(2)16-21(28)19-8-4-3-5-9-19/h3-5,8-13,21,28H,6-7,14-17H2,1-2H3
• InChIKey: XSVYEXBFOCDRTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-1-phenylethan-1-ol
• IUPAC传统名: 2-[methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-1-phenylethanol
• 别名: 2-[methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.111321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.074756
• LogD (pH = 7.4): 5.2219157
• Log P: 5.3011537
• 摩尔折射率: 126.4761 cm^3
• 极化性: 44.291943 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.27
• LOG S: -4.81
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7