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

• ChemBase编号: 390940
• 分子式: C16H19ClN4O2S
• 平均质量: 366.86566
• 单一同位素质量: 366.09172455
• SMILES: n1(c(nnc1)SCC(=O)N1CC(Cc2c(Cl)cccc2)OCC1)C
• Canonical SMILES: O=C(N1CCOC(C1)Cc1ccccc1Cl)CSc1nncn1C
• InChI: InChI=1S/C16H19ClN4O2S/c1-20-11-18-19-16(20)24-10-15(22)21-6-7-23-13(9-21)8-12-4-2-3-5-14(12)17/h2-5,11,13H,6-10H2,1H3
• InChIKey: FVHGXXKSWHYJJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 2-(2-chlorobenzyl)-4-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}morpholine

理论计算性质

JChem

• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.69137
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6958479
• LogD (pH = 7.4): 1.6959703
• Log P: 1.6959718
• 摩尔折射率: 97.1228 cm^3
• 极化性: 36.675312 Å^3

Provided by Chembridge

• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.67