2-(5-fluoro-2-methylphenyl)-N-(3-methyl-1,1-dioxo-1λ6-thiolan-3-yl)-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 640576
• 分子式: C17H22FNO3S
• 平均质量: 339.4248832
• 单一同位素质量: 339.13044279
• SMILES: S1(=O)(=O)CC(N(C(=O)Cc2c(ccc(c2)F)C)CC=C)(CC1)C
• Canonical SMILES: C=CCN(C1(C)CCS(=O)(=O)C1)C(=O)Cc1cc(F)ccc1C
• InChI: InChI=1S/C17H22FNO3S/c1-4-8-19(17(3)7-9-23(21,22)12-17)16(20)11-14-10-15(18)6-5-13(14)2/h4-6,10H,1,7-9,11-12H2,2-3H3
• InChIKey: ABSNCFLKIVRXSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-N-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-N-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-(5-fluoro-2-methylphenyl)-N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6994368
• LogD (pH = 7.4): 1.699437
• Log P: 1.699437
• 摩尔折射率: 88.5907 cm^3
• 极化性: 34.61163 Å^3
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.21
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 5