1-[3-(difluoromethoxy)phenyl]-3-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)urea

• ChemBase编号: 643701
• 分子式: C15H17F2N3O2S2
• 平均质量: 373.4411864
• 单一同位素质量: 373.07302524
• SMILES: n1c(scc1CCNC(=O)Nc1cc(OC(F)F)ccc1)CSC
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)Nc1cccc(c1)OC(F)F
• InChI: InChI=1S/C15H17F2N3O2S2/c1-23-9-13-19-11(8-24-13)5-6-18-15(21)20-10-3-2-4-12(7-10)22-14(16)17/h2-4,7-8,14H,5-6,9H2,1H3,(H2,18,20,21)
• InChIKey: DAXXTTHEAQUPCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(difluoromethoxy)phenyl]-3-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)urea
• IUPAC传统名: 1-[3-(difluoromethoxy)phenyl]-3-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)urea
• 别名: N-[3-(difluoromethoxy)phenyl]-N'-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)urea

理论计算性质

JChem

• Acid pKa: 13.127229
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.308464
• LogD (pH = 7.4): 3.3085616
• Log P: 3.3085635
• 摩尔折射率: 91.8856 cm^3
• 极化性: 34.39735 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.67
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 8