N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-2-(morpholin-3-yl)acetamide

• ChemBase编号: 722633
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1nc([nH]c1Cc1ccc(NC(=O)CC2NCCOC2)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)Cc1nnc([nH]1)C)CC1COCCN1
• InChI: InChI=1S/C16H21N5O2/c1-11-18-15(21-20-11)8-12-2-4-13(5-3-12)19-16(22)9-14-10-23-7-6-17-14/h2-5,14,17H,6-10H2,1H3,(H,19,22)(H,18,20,21)
• InChIKey: YOQOAWLWQQUSSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-2-(morpholin-3-yl)acetamide
• IUPAC传统名: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-2-(morpholin-3-yl)acetamide
• 别名: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.260133
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4922051
• LogD (pH = 7.4): -0.7773283
• Log P: -0.20076631
• 摩尔折射率: 89.2737 cm^3
• 极化性: 33.134007 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.94
• LOG S: -2.01
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 5