N-(1,1-dioxo-1λ6-thiolan-3-yl)-4-[(2-methylprop-2-en-1-yl)oxy]-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 773368
• 分子式: C18H23NO4S
• 平均质量: 349.44452
• 单一同位素质量: 349.13477922
• SMILES: S1(=O)(=O)CC(N(C(=O)c2ccc(OCC(=C)C)cc2)CC=C)CC1
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1)OCC(=C)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H23NO4S/c1-4-10-19(16-9-11-24(21,22)13-16)18(20)15-5-7-17(8-6-15)23-12-14(2)3/h4-8,16H,1-2,9-13H2,3H3
• InChIKey: VLMIOBLKRDNEIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-[(2-methylprop-2-en-1-yl)oxy]-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-[(2-methylprop-2-en-1-yl)oxy]-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-N-(1,1-dioxidotetrahydro-3-thienyl)-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5995114
• LogD (pH = 7.4): 1.5995115
• Log P: 1.5995115
• 摩尔折射率: 94.5514 cm^3
• 极化性: 37.064217 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: 1.83
• LOG S: -3.31
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7