N-(4-chloro-3-methoxyphenyl)-2-[(1,1-dioxo-1λ6-thiolan-3-yl)(prop-2-en-1-yl)amino]acetamide

• ChemBase编号: 654906
• 分子式: C16H21ClN2O4S
• 平均质量: 372.86694
• 单一同位素质量: 372.09105584
• SMILES: S1(=O)(=O)CC(N(CC(=O)Nc2cc(c(cc2)Cl)OC)CC=C)CC1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)CC(=O)Nc1ccc(c(c1)OC)Cl
• InChI: InChI=1S/C16H21ClN2O4S/c1-3-7-19(13-6-8-24(21,22)11-13)10-16(20)18-12-4-5-14(17)15(9-12)23-2/h3-5,9,13H,1,6-8,10-11H2,2H3,(H,18,20)
• InChIKey: DNDGDLBYEMUPMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.159497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9981893
• LogD (pH = 7.4): 1.059323
• Log P: 1.0601615
• 摩尔折射率: 95.3317 cm^3
• 极化性: 37.291874 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.36
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7