1-(3-chloro-2-propoxyphenyl)-3-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)urea

• ChemBase编号: 863116
• 分子式: C14H17ClN2O4S
• 平均质量: 344.81378
• 单一同位素质量: 344.05975571
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1c(c(Cl)ccc1)OCCC
• Canonical SMILES: CCCOc1c(cccc1Cl)NC(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H17ClN2O4S/c1-2-7-21-13-11(15)4-3-5-12(13)17-14(18)16-10-6-8-22(19,20)9-10/h3-6,8,10H,2,7,9H2,1H3,(H2,16,17,18)
• InChIKey: LWEUYKLHLWPZIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-2-propoxyphenyl)-3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)urea
• IUPAC传统名: 1-(3-chloro-2-propoxyphenyl)-3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)urea
• 别名: N-(3-chloro-2-propoxyphenyl)-N'-(1,1-dioxido-2,3-dihydro-3-thienyl)urea

理论计算性质

JChem

• Acid pKa: 11.79381
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5230386
• LogD (pH = 7.4): 1.5230222
• Log P: 1.5230389
• 摩尔折射率: 85.4961 cm^3
• 极化性: 33.265617 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.67
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5