2-(morpholin-3-yl)-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

• ChemBase编号: 598914
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1(c(nnc1)CNC(=O)CC1NCCOC1)CCc1ccccc1
• Canonical SMILES: O=C(CC1COCCN1)NCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C17H23N5O2/c23-17(10-15-12-24-9-7-18-15)19-11-16-21-20-13-22(16)8-6-14-4-2-1-3-5-14/h1-5,13,15,18H,6-12H2,(H,19,23)
• InChIKey: VYKHWALVPCNPIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-3-yl)-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(morpholin-3-yl)-N-{[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}acetamide
• 别名: 2-(3-morpholinyl)-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.479523
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5534048
• LogD (pH = 7.4): -0.8367227
• Log P: -0.26435408
• 摩尔折射率: 92.3159 cm^3
• 极化性: 34.98276 Å^3
• 极化表面积: 81.07 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: 5
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.36
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7