1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one

• ChemBase编号: 846644
• 分子式: C15H17FN4O2S
• 平均质量: 336.3844832
• 单一同位素质量: 336.10562502
• SMILES: n1c(n[nH]c1)SCC(=O)N1CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C(=O)CSc1n[nH]cn1
• InChI: InChI=1S/C15H17FN4O2S/c16-12-3-1-2-11(6-12)7-13-8-20(4-5-22-13)14(21)9-23-15-17-10-18-19-15/h1-3,6,10,13H,4-5,7-9H2,(H,17,18,19)
• InChIKey: QVCSTUKOCHIDDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethanone
• 别名: 2-(3-fluorobenzyl)-4-[(1H-1,2,4-triazol-3-ylthio)acetyl]morpholine

理论计算性质

JChem

• Acid pKa: 9.06186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7019517
• LogD (pH = 7.4): 1.6929082
• Log P: 1.7020751
• 摩尔折射率: 87.8009 cm^3
• 极化性: 32.73487 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.43
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5