1-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 719192
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: n1c(noc1CCC(=O)N1CC(C(=O)O)CNCC1)c1ccncc1
• Canonical SMILES: OC(=O)C1CNCCN(C1)C(=O)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C16H19N5O4/c22-14(21-8-7-18-9-12(10-21)16(23)24)2-1-13-19-15(20-25-13)11-3-5-17-6-4-11/h3-6,12,18H,1-2,7-10H2,(H,23,24)
• InChIKey: WXGHDLKVQBRVCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6105378
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9547672
• LogD (pH = 7.4): -2.9761436
• Log P: -2.9523973
• 摩尔折射率: 98.4742 cm^3
• 极化性: 34.000736 Å^3
• 极化表面积: 121.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.08
• 极化表面积: 121.45 Å^2
• 可自由旋转的化学键: 5