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

• ChemBase编号: 836366
• 分子式: C13H11F3N4O3S
• 平均质量: 360.3116496
• 单一同位素质量: 360.05039589
• SMILES: c1(sc(nn1)NC(=O)NCC1Oc2c(OC1)cccc2)C(F)(F)F
• Canonical SMILES: O=C(Nc1nnc(s1)C(F)(F)F)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C13H11F3N4O3S/c14-13(15,16)10-19-20-12(24-10)18-11(21)17-5-7-6-22-8-3-1-2-4-9(8)23-7/h1-4,7H,5-6H2,(H2,17,18,20,21)
• InChIKey: MGLVKBMQWBQFIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.209822
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1903887
• LogD (pH = 7.4): 2.1897578
• Log P: 2.1903965
• 摩尔折射率: 79.4664 cm^3
• 极化性: 28.724834 Å^3
• 极化表面积: 85.37 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: 5
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.92
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 3