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

• ChemBase编号: 818808
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(onc1CCc1ccccc1)CN1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C21H24N4O3/c26-21(18-8-4-15-27-18)25-12-5-11-24(13-14-25)16-20-22-19(23-28-20)10-9-17-6-2-1-3-7-17/h1-4,6-8,15H,5,9-14,16H2
• InChIKey: XIRUJPLHHHAYBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(furan-2-carbonyl)-4-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
• 别名: 1-(2-furoyl)-4-{[3-(2-phenylethyl)-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): 2.270861
• LogD (pH = 7.4): 2.6221075
• Log P: 2.6290596
• 摩尔折射率: 106.7392 cm^3
• 极化性: 39.72478 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: 1.64
• LOG S: -2.46
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 6