1-(oxolan-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 647088
• 分子式: C9H11F3N4O2S
• 平均质量: 296.2694496
• 单一同位素质量: 296.05548127
• SMILES: c1(sc(nn1)NC(=O)NCC1OCCC1)C(F)(F)F
• Canonical SMILES: O=C(Nc1nnc(s1)C(F)(F)F)NCC1CCCO1
• InChI: InChI=1S/C9H11F3N4O2S/c10-9(11,12)6-15-16-8(19-6)14-7(17)13-4-5-2-1-3-18-5/h5H,1-4H2,(H2,13,14,16,17)
• InChIKey: CXWWCLFVKWJSEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-(oxolan-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-(tetrahydrofuran-2-ylmethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.210001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2343571
• LogD (pH = 7.4): 1.2337266
• Log P: 1.2343652
• 摩尔折射率: 63.0045 cm^3
• 极化性: 22.282007 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.36
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 3