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

• ChemBase编号: 580513
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(nc(on1)CN(CCC1OCCCC1)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CN(Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C)CCC1CCCCO1
• InChI: InChI=1S/C23H33N3O2/c1-18-8-10-19(11-9-18)23(13-4-5-14-23)22-24-21(28-25-22)17-26(2)15-12-20-7-3-6-16-27-20/h8-11,20H,3-7,12-17H2,1-2H3
• InChIKey: DQHZWRJAAWYWKP-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)[2-(oxan-2-yl)ethyl]amine
• IUPAC传统名: methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)[2-(oxan-2-yl)ethyl]amine
• 别名: N-methyl-N-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(tetrahydro-2H-pyran-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.46404
• LogD (pH = 7.4): 4.858156
• Log P: 5.01656
• 摩尔折射率: 123.6221 cm^3
• 极化性: 43.25008 Å^3
• 极化表面积: 51.39 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: 0
• Log P: 4.56
• LOG S: -4.52
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7