1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 456513
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: n1c(noc1c1ccccc1)CN1CC(C(=O)O)CNCC1
• Canonical SMILES: OC(=O)C1CNCCN(C1)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C15H18N4O3/c20-15(21)12-8-16-6-7-19(9-12)10-13-17-14(22-18-13)11-4-2-1-3-5-11/h1-5,12,16H,6-10H2,(H,20,21)
• InChIKey: HDYPOXQOOQBBLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9122016
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4723251
• LogD (pH = 7.4): -1.3118267
• Log P: -1.3133025
• 摩尔折射率: 91.4254 cm^3
• 极化性: 31.458782 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.77
• LOG S: -4.99
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 4