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

• ChemBase编号: 827454
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(nc(on1)CN(Cc1ncccc1)CC1OCCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C26H32N4O2/c1-20-9-11-21(12-10-20)26(13-3-4-14-26)25-28-24(32-29-25)19-30(18-23-8-6-16-31-23)17-22-7-2-5-15-27-22/h2,5,7,9-12,15,23H,3-4,6,8,13-14,16-19H2,1H3
• InChIKey: FNFAVCDLEXLMPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.028516
• LogD (pH = 7.4): 5.1722727
• Log P: 5.1744494
• 摩尔折射率: 136.0892 cm^3
• 极化性: 48.2608 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.35
• LOG S: -4.12
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 8