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

• ChemBase编号: 432122
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(nc(on1)CN1CCN(C(=O)c2occc2)CCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C25H30N4O3/c1-19-7-9-20(10-8-19)25(11-2-3-12-25)24-26-22(32-27-24)18-28-13-5-14-29(16-15-28)23(30)21-6-4-17-31-21/h4,6-10,17H,2-3,5,11-16,18H2,1H3
• InChIKey: CHQVSHCFLUNBEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.08

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8724258
• LogD (pH = 7.4): 4.1989927
• Log P: 4.205247
• 摩尔折射率: 134.1491 cm^3
• 极化性: 46.344994 Å^3
• 极化表面积: 75.61 Å^2