1-(2-aminoethyl)-N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 520100
• 分子式: C15H15N7O4
• 平均质量: 357.3241
• 单一同位素质量: 357.118552
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1nc(on1)c1cc2c(OCO2)cc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H15N7O4/c16-3-4-22-7-10(19-21-22)14(23)17-6-13-18-15(26-20-13)9-1-2-11-12(5-9)25-8-24-11/h1-2,5,7H,3-4,6,8,16H2,(H,17,23)
• InChIKey: ZTWGOOXVEFDJJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-{[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.343192
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.994494
• LogD (pH = 7.4): -2.0233507
• Log P: -0.0037028296
• 摩尔折射率: 110.4792 cm^3
• 极化性: 33.673443 Å^3
• 极化表面积: 143.21 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: 9
• 质子供体: 2
• Log P: -1.02
• LOG S: -2.24
• 极化表面积: 143.21 Å^2
• 可自由旋转的化学键: 6