3-[2,2-dichloro-1-(thiomorpholin-4-yl)ethylidene]-1-[2-(2,4-dichlorophenoxy)phenyl]urea

• ChemBase编号: 81324
• 分子式: C19H17Cl4N3O2S
• 平均质量: 493.23418
• 单一同位素质量: 490.97955852
• SMILES: N(=C(\N1CCSCC1)/C(Cl)Cl)/C(=O)Nc1c(cccc1)Oc1ccc(cc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Oc1ccccc1NC(=O)/N=C(/N1CCSCC1)\C(Cl)Cl
• InChI: InChI=1S/C19H17Cl4N3O2S/c20-12-5-6-15(13(21)11-12)28-16-4-2-1-3-14(16)24-19(27)25-18(17(22)23)26-7-9-29-10-8-26/h1-6,11,17H,7-10H2,(H,24,27)
• InChIKey: SFQHNCMXVQVHFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2,2-dichloro-1-(thiomorpholin-4-yl)ethylidene]-1-[2-(2,4-dichlorophenoxy)phenyl]urea
• IUPAC传统名: 3-[2,2-dichloro-1-(thiomorpholin-4-yl)ethylidene]-1-[2-(2,4-dichlorophenoxy)phenyl]urea
• 别名: N-[2-(2,4-dichlorophenoxy)phenyl]-N'-[2,2-dichloro-1-(1,4-thiazinan-4-yl)ethylidene]urea

登记号

• MDL号: MFCD00104029
• PubChem SID: 162068443
• PubChem CID: 5820256

理论计算性质

• Acid pKa: 9.815556
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.374373
• LogD (pH = 7.4): 5.3728113
• Log P: 5.374393
• 摩尔折射率: 122.3984 cm^3
• 极化性: 46.48976 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false