2-[(1,1-dioxo-1λ6-thiolan-3-yl)(prop-2-en-1-yl)amino]-N-[(2-fluorophenyl)methyl]acetamide

• ChemBase编号: 853126
• 分子式: C16H21FN2O3S
• 平均质量: 340.4129432
• 单一同位素质量: 340.12569176
• SMILES: S1(=O)(=O)CC(N(CC(=O)NCc2c(F)cccc2)CC=C)CC1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)CC(=O)NCc1ccccc1F
• InChI: InChI=1S/C16H21FN2O3S/c1-2-8-19(14-7-9-23(21,22)12-14)11-16(20)18-10-13-5-3-4-6-15(13)17/h2-6,14H,1,7-12H2,(H,18,20)
• InChIKey: WJNDFVLGFKEFFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(prop-2-en-1-yl)amino]-N-[(2-fluorophenyl)methyl]acetamide
• IUPAC传统名: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(prop-2-en-1-yl)amino]-N-[(2-fluorophenyl)methyl]acetamide
• 别名: 2-[allyl(1,1-dioxidotetrahydro-3-thienyl)amino]-N-(2-fluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.383502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3350164
• LogD (pH = 7.4): 0.46151805
• Log P: 0.46339473
• 摩尔折射率: 87.3343 cm^3
• 极化性: 34.38207 Å^3
• 极化表面积: 66.48 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.62
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7