N-[(5-chloro-2-methoxyphenyl)methyl]-2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-ethylacetamide

• ChemBase编号: 758349
• 分子式: C16H20ClNO4S
• 平均质量: 357.8523
• 单一同位素质量: 357.08015681
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N(Cc1c(ccc(c1)Cl)OC)CC
• Canonical SMILES: CCN(C(=O)CC1C=CS(=O)(=O)C1)Cc1cc(Cl)ccc1OC
• InChI: InChI=1S/C16H20ClNO4S/c1-3-18(10-13-9-14(17)4-5-15(13)22-2)16(19)8-12-6-7-23(20,21)11-12/h4-7,9,12H,3,8,10-11H2,1-2H3
• InChIKey: FAMUEZLOJNTUFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-ethylacetamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-ethylacetamide
• 别名: N-(5-chloro-2-methoxybenzyl)-2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 14.786431
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.154031
• LogD (pH = 7.4): 1.1540312
• Log P: 1.1540312
• 摩尔折射率: 90.9113 cm^3
• 极化性: 35.747013 Å^3
• 极化表面积: 63.68 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: 0
• Log P: 0.49
• LOG S: -2.23
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 6