2-[(4-chlorophenyl)sulfanyl]-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 706007
• 分子式: C18H16ClN3O2S
• 平均质量: 373.85654
• 单一同位素质量: 373.06517545
• SMILES: n1c(cc(o1)CN(C(=O)CSc1ccc(Cl)cc1)C)c1cnccc1
• Canonical SMILES: Clc1ccc(cc1)SCC(=O)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C18H16ClN3O2S/c1-22(18(23)12-25-16-6-4-14(19)5-7-16)11-15-9-17(21-24-15)13-3-2-8-20-10-13/h2-10H,11-12H2,1H3
• InChIKey: BSAXZLRYVXBUHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)sulfanyl]-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-[(4-chlorophenyl)sulfanyl]-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-[(4-chlorophenyl)thio]-N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 18.813099
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.820975
• LogD (pH = 7.4): 2.8367832
• Log P: 2.8369894
• 摩尔折射率: 100.0089 cm^3
• 极化性: 39.441494 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.04
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6