1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one

• ChemBase编号: 623236
• 分子式: C14H14Cl2N4O2S
• 平均质量: 373.25756
• 单一同位素质量: 372.02145207
• SMILES: n1c(n[nH]c1)SCC(=O)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccc(c(c1)Cl)Cl)CSc1n[nH]cn1
• InChI: InChI=1S/C14H14Cl2N4O2S/c15-10-2-1-9(5-11(10)16)12-6-20(3-4-22-12)13(21)7-23-14-17-8-18-19-14/h1-2,5,8,12H,3-4,6-7H2,(H,17,18,19)
• InChIKey: DFIYJZJKOPIVNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethanone
• 别名: 2-(3,4-dichlorophenyl)-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): 2.478678
• LogD (pH = 7.4): 2.4696343
• Log P: 2.4788013
• 摩尔折射率: 92.4391 cm^3
• 极化性: 35.044724 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.5
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4