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

• ChemBase编号: 555786
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1(c(nnc1)SCC(=O)N1CC(OCC1)CCc1ccccc1)C
• Canonical SMILES: O=C(N1CCOC(C1)CCc1ccccc1)CSc1nncn1C
• InChI: InChI=1S/C17H22N4O2S/c1-20-13-18-19-17(20)24-12-16(22)21-9-10-23-15(11-21)8-7-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3
• InChIKey: IHGXJUNFWKECQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.691488
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.536372
• LogD (pH = 7.4): 1.5364944
• Log P: 1.5364959
• 摩尔折射率: 96.919 cm^3
• 极化性: 36.53383 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -3.91
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6