2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide

• ChemBase编号: 689733
• 分子式: C18H23NO4S
• 平均质量: 349.44452
• 单一同位素质量: 349.13477922
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(CC1C=CS(=O)(=O)C1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C18H23NO4S/c20-17(12-15-6-11-24(21,22)13-15)19-14-18(7-9-23-10-8-18)16-4-2-1-3-5-16/h1-6,11,15H,7-10,12-14H2,(H,19,20)
• InChIKey: TXIFNWFVDBXZHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
• IUPAC传统名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
• 别名: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.7574215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33629212
• LogD (pH = 7.4): 0.3362923
• Log P: 0.3362923
• 摩尔折射率: 93.172 cm^3
• 极化性: 36.816364 Å^3
• 极化表面积: 72.47 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: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.19
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 5