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

• ChemBase编号: 437414
• 分子式: C18H24FN5O2
• 平均质量: 361.4138632
• 单一同位素质量: 361.19140325
• SMILES: n1nc(cn1CCNC(=O)CC1N(Cc2c(F)cccc2)CCOC1)C
• Canonical SMILES: O=C(CC1COCCN1Cc1ccccc1F)NCCn1nnc(c1)C
• InChI: InChI=1S/C18H24FN5O2/c1-14-11-24(22-21-14)7-6-20-18(25)10-16-13-26-9-8-23(16)12-15-4-2-3-5-17(15)19/h2-5,11,16H,6-10,12-13H2,1H3,(H,20,25)
• InChIKey: HUFQSRJVELOJHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.824548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07620771
• LogD (pH = 7.4): 0.97067213
• Log P: 1.0104159
• 摩尔折射率: 107.0056 cm^3
• 极化性: 36.598988 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: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.15
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7