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

• ChemBase编号: 862296
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n1c(onc1CCC(C)C)CN1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: CC(CCc1noc(n1)CN1CCCN(CC1)C(=O)c1ccco1)C
• InChI: InChI=1S/C18H26N4O3/c1-14(2)6-7-16-19-17(25-20-16)13-21-8-4-9-22(11-10-21)18(23)15-5-3-12-24-15/h3,5,12,14H,4,6-11,13H2,1-2H3
• InChIKey: WSFSWUGWMLUABQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8416913
• LogD (pH = 7.4): 2.1931245
• Log P: 2.200082
• 摩尔折射率: 95.7938 cm^3
• 极化性: 35.75509 Å^3
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.68
• LOG S: -1.73
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 5