2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-(pentan-3-yl)-N-(2-phenylethyl)acetamide

• ChemBase编号: 715632
• 分子式: C19H27NO3S
• 平均质量: 349.48758
• 单一同位素质量: 349.17116473
• SMILES: S1(=O)(=O)C=CC(CC(=O)N(CCc2ccccc2)C(CC)CC)C1
• Canonical SMILES: CCC(N(C(=O)CC1C=CS(=O)(=O)C1)CCc1ccccc1)CC
• InChI: InChI=1S/C19H27NO3S/c1-3-18(4-2)20(12-10-16-8-6-5-7-9-16)19(21)14-17-11-13-24(22,23)15-17/h5-9,11,13,17-18H,3-4,10,12,14-15H2,1-2H3
• InChIKey: QIMGHAHZFNXBPS-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-(pentan-3-yl)-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-(pentan-3-yl)-N-(2-phenylethyl)acetamide
• 别名: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-(1-ethylpropyl)-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.789255
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4579377
• LogD (pH = 7.4): 2.4579387
• Log P: 2.457939
• 摩尔折射率: 97.8651 cm^3
• 极化性: 38.677906 Å^3
• 极化表面积: 54.45 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: 1.42
• LOG S: -2.96
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 8