1-(4-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-6-hydroxy-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 382730
• 分子式: C14H18N4O4
• 平均质量: 306.31712
• 单一同位素质量: 306.13280508
• SMILES: c1(nnc(o1)CN1CC(CN(C(=O)C)CC1)O)c1occc1
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1nnc(o1)c1ccco1
• InChI: InChI=1S/C14H18N4O4/c1-10(19)18-5-4-17(7-11(20)8-18)9-13-15-16-14(22-13)12-3-2-6-21-12/h2-3,6,11,20H,4-5,7-9H2,1H3
• InChIKey: XGDZPVWVEDODAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-6-hydroxy-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-6-hydroxy-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]methyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.123003
• LogD (pH = 7.4): -1.5191079
• Log P: -1.5020554
• 摩尔折射率: 88.6296 cm^3
• 极化性: 30.047703 Å^3
• 极化表面积: 95.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.35
• LOG S: -1.59
• 极化表面积: 95.84 Å^2
• 可自由旋转的化学键: 3