N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 338854
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C20H23N5O3/c1-15-7-8-19(28-15)18(24-9-11-27-12-10-24)13-21-20(26)17-14-25(23-22-17)16-5-3-2-4-6-16/h2-8,14,18H,9-13H2,1H3,(H,21,26)
• InChIKey: UHDVANLBBFQBDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(5-methyl-2-furyl)-2-(4-morpholinyl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.613401
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.71961
• LogD (pH = 7.4): 1.9779972
• Log P: 1.9825474
• 摩尔折射率: 105.2968 cm^3
• 极化性: 40.144405 Å^3
• 极化表面积: 85.42 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: 1
• Log P: 0.7
• LOG S: -2.58
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6