3-(3-chloro-1,2-oxazol-5-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 685319
• 分子式: C17H19ClN2O2S
• 平均质量: 350.86296
• 单一同位素质量: 350.08557654
• SMILES: n1c(cc(o1)CCC(=O)N(Cc1ccc(SC)cc1)CC=C)Cl
• Canonical SMILES: C=CCN(C(=O)CCc1onc(c1)Cl)Cc1ccc(cc1)SC
• InChI: InChI=1S/C17H19ClN2O2S/c1-3-10-20(12-13-4-7-15(23-2)8-5-13)17(21)9-6-14-11-16(18)19-22-14/h3-5,7-8,11H,1,6,9-10,12H2,2H3
• InChIKey: AJOOFSGVIBBLHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-3-(3-chloroisoxazol-5-yl)-N-[4-(methylthio)benzyl]propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7327733
• LogD (pH = 7.4): 3.7327733
• Log P: 3.7327733
• 摩尔折射率: 97.456 cm^3
• 极化性: 36.607624 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.33
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 8