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

• ChemBase编号: 460504
• 分子式: C16H21ClN2O2S
• 平均质量: 340.86814
• 单一同位素质量: 340.1012266
• SMILES: N1=C(CC(O1)CNC(=O)CSCc1c(Cl)cccc1)C(C)C
• Canonical SMILES: O=C(NCC1ON=C(C1)C(C)C)CSCc1ccccc1Cl
• InChI: InChI=1S/C16H21ClN2O2S/c1-11(2)15-7-13(21-19-15)8-18-16(20)10-22-9-12-5-3-4-6-14(12)17/h3-6,11,13H,7-10H2,1-2H3,(H,18,20)
• InChIKey: ORPUTYXHHYDGBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[(3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-[(2-chlorobenzyl)thio]-N-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.762659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5872426
• LogD (pH = 7.4): 3.5954232
• Log P: 3.5955286
• 摩尔折射率: 90.8511 cm^3
• 极化性: 35.58756 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.72
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 7