2-(1,1-dioxo-1λ6-thiolan-3-yl)-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}acetamide

• ChemBase编号: 697766
• 分子式: C18H27NO4S
• 平均质量: 353.47628
• 单一同位素质量: 353.16607935
• SMILES: S1(=O)(=O)CC(CC(=O)N(Cc2c(OCC(C)C)cccc2)C)CC1
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)CC1CCS(=O)(=O)C1)C)C
• InChI: InChI=1S/C18H27NO4S/c1-14(2)12-23-17-7-5-4-6-16(17)11-19(3)18(20)10-15-8-9-24(21,22)13-15/h4-7,14-15H,8-13H2,1-3H3
• InChIKey: GOIHSPVIPHJUSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}acetamide
• 别名: 2-(1,1-dioxidotetrahydro-3-thienyl)-N-(2-isobutoxybenzyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3500183
• LogD (pH = 7.4): 1.3500184
• Log P: 1.3500184
• 摩尔折射率: 95.0816 cm^3
• 极化性: 37.76535 Å^3
• 极化表面积: 63.68 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: 0
• Log P: 0.65
• LOG S: -2.34
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7