N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 678583
• 分子式: C16H21NO4S
• 平均质量: 323.40724
• 单一同位素质量: 323.11912916
• SMILES: S1(=O)(=O)CC(CNC(=O)c2cc(OCC(=C)C)ccc2)CC1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H21NO4S/c1-12(2)10-21-15-5-3-4-14(8-15)16(18)17-9-13-6-7-22(19,20)11-13/h3-5,8,13H,1,6-7,9-11H2,2H3,(H,17,18)
• InChIKey: XZGNRHYEBXRZCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.596236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76213396
• LogD (pH = 7.4): 0.76213413
• Log P: 0.7621342
• 摩尔折射率: 85.8892 cm^3
• 极化性: 33.63691 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.03
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 6