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

• ChemBase编号: 477901
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)NCCc1occc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)NCCc1ccco1
• InChI: InChI=1S/C15H21N5O3/c21-15(16-4-3-13-2-1-9-23-13)14-12-20(18-17-14)6-5-19-7-10-22-11-8-19/h1-2,9,12H,3-8,10-11H2,(H,16,21)
• InChIKey: NAKNWJSUXQFFQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.724943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.81894636
• LogD (pH = 7.4): 0.08445972
• Log P: 0.12522028
• 摩尔折射率: 95.884 cm^3
• 极化性: 31.784487 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.11
• LOG S: -1.85
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7