3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-{[3-(difluoromethoxy)phenyl]methyl}urea

• ChemBase编号: 753644
• 分子式: C15H18F2N4O2S
• 平均质量: 356.3908264
• 单一同位素质量: 356.11185328
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NCc1cc(OC(F)F)ccc1
• Canonical SMILES: O=C(Nc1nnc(s1)C(C)(C)C)NCc1cccc(c1)OC(F)F
• InChI: InChI=1S/C15H18F2N4O2S/c1-15(2,3)11-20-21-14(24-11)19-13(22)18-8-9-5-4-6-10(7-9)23-12(16)17/h4-7,12H,8H2,1-3H3,(H2,18,19,21,22)
• InChIKey: IYMBCJNOYIFRII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-{[3-(difluoromethoxy)phenyl]methyl}urea
• IUPAC传统名: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-{[3-(difluoromethoxy)phenyl]methyl}urea
• 别名: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N'-[3-(difluoromethoxy)benzyl]urea

理论计算性质

JChem

• Acid pKa: 10.328487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9765372
• LogD (pH = 7.4): 3.9760578
• Log P: 3.9765441
• 摩尔折射率: 88.5267 cm^3
• 极化性: 32.29409 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.65
• LOG S: -4.92
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5