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

• ChemBase编号: 436614
• 分子式: C24H30N6O
• 平均质量: 418.5346
• 单一同位素质量: 418.24810961
• SMILES: c1(nc(on1)CN1CCN(c2ncccn2)CCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C24H30N6O/c1-19-6-8-20(9-7-19)24(10-2-3-11-24)22-27-21(31-28-22)18-29-14-5-15-30(17-16-29)23-25-12-4-13-26-23/h4,6-9,12-13H,2-3,5,10-11,14-18H2,1H3
• InChIKey: QLXAKXFMFYKDAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(2-pyrimidinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7327213
• LogD (pH = 7.4): 4.707172
• Log P: 4.75664
• 摩尔折射率: 133.9253 cm^3
• 极化性: 45.978676 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.63
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5