N-[2-methyl-2-(morpholin-4-yl)propyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 360670
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)NCC(N1CCOCC1)(C)C
• Canonical SMILES: O=C(c1nnn(c1)C/C=C/c1ccccc1)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H27N5O2/c1-20(2,24-11-13-27-14-12-24)16-21-19(26)18-15-25(23-22-18)10-6-9-17-7-4-3-5-8-17/h3-9,15H,10-14,16H2,1-2H3,(H,21,26)/b9-6+
• InChIKey: OUHJYCNOGGSNQF-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(morpholin-4-yl)propyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-methyl-2-(morpholin-4-yl)propyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-methyl-2-(4-morpholinyl)propyl]-1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.700281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4053571
• LogD (pH = 7.4): 2.2749672
• Log P: 2.3120813
• 摩尔折射率: 118.0033 cm^3
• 极化性: 40.277485 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.65
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7