3-[3-(morpholin-4-yl)propyl]-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase编号: 469843
• 分子式: C15H20F3N3O2S
• 平均质量: 363.3984096
• 单一同位素质量: 363.12283256
• SMILES: C(Sc1cc(NC(=O)NCCCN2CCOCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1cccc(c1)SC(F)(F)F)NCCCN1CCOCC1
• InChI: InChI=1S/C15H20F3N3O2S/c16-15(17,18)24-13-4-1-3-12(11-13)20-14(22)19-5-2-6-21-7-9-23-10-8-21/h1,3-4,11H,2,5-10H2,(H2,19,20,22)
• InChIKey: UTNMRCHWOOGLHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(morpholin-4-yl)propyl]-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• IUPAC传统名: 3-[3-(morpholin-4-yl)propyl]-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• 别名: N-(3-morpholin-4-ylpropyl)-N'-{3-[(trifluoromethyl)thio]phenyl}urea

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.96
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.4528049
• LogD (pH = 7.4): 2.7937012
• Log P: 2.9299169
• 摩尔折射率: 89.4389 cm^3
• 极化性: 33.102013 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.274294
• 质子受体: 3