1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)urea

• ChemBase编号: 853411
• 分子式: C15H18ClN3O4S
• 平均质量: 371.83912
• 单一同位素质量: 371.07065475
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1cc(N2CCOCC2)ccc1Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)N1CCOCC1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H18ClN3O4S/c16-13-2-1-12(19-4-6-23-7-5-19)9-14(13)18-15(20)17-11-3-8-24(21,22)10-11/h1-3,8-9,11H,4-7,10H2,(H2,17,18,20)
• InChIKey: ZONKZBUDGVJHMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)urea
• IUPAC传统名: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)urea
• 别名: N-(2-chloro-5-morpholin-4-ylphenyl)-N'-(1,1-dioxido-2,3-dihydro-3-thienyl)urea

理论计算性质

JChem

• Acid pKa: 12.075136
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6909213
• LogD (pH = 7.4): 0.69091445
• Log P: 0.69092315
• 摩尔折射率: 93.2634 cm^3
• 极化性: 35.54029 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.29
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3