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

• ChemBase编号: 343130
• 分子式: C26H26N4O3
• 平均质量: 442.50964
• 单一同位素质量: 442.20049071
• SMILES: c1(nc(on1)CN1CCN(C(=O)c2occc2)CCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H26N4O3/c31-26(22-13-7-18-32-22)30-15-8-14-29(16-17-30)19-23-27-25(28-33-23)24(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-7,9-13,18,24H,8,14-17,19H2
• InChIKey: HJZRJHHSRPWCKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5549414
• LogD (pH = 7.4): 3.895971
• Log P: 3.9026291
• 摩尔折射率: 126.8077 cm^3
• 极化性: 47.522106 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: 2.7
• LOG S: -3.82
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 6