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

• ChemBase编号: 568748
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: c1(nc(on1)CN(Cc1ncc(cc1)CC)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H30N4O/c1-4-19-9-12-21(25-15-19)16-28(3)17-22-26-23(27-29-22)24(13-5-6-14-24)20-10-7-18(2)8-11-20/h7-12,15H,4-6,13-14,16-17H2,1-3H3
• InChIKey: BXQQAJBDKJMEOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl](methyl)({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl](methyl)({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: 1-(5-ethyl-2-pyridinyl)-N-methyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.5760694
• LogD (pH = 7.4): 5.774561
• Log P: 5.7777777
• 摩尔折射率: 127.4767 cm^3
• 极化性: 44.54298 Å^3
• 极化表面积: 55.05 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: 4.51
• LOG S: -5.15
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6