1-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 710896
• 分子式: C13H10F3N5O2S
• 平均质量: 357.3110096
• 单一同位素质量: 357.05073025
• SMILES: c1(sc(nn1)NC(=O)NCc1nc2c(o1)cccc2C)C(F)(F)F
• Canonical SMILES: O=C(Nc1nnc(s1)C(F)(F)F)NCc1oc2c(n1)c(C)ccc2
• InChI: InChI=1S/C13H10F3N5O2S/c1-6-3-2-4-7-9(6)18-8(23-7)5-17-11(22)19-12-21-20-10(24-12)13(14,15)16/h2-4H,5H2,1H3,(H2,17,19,21,22)
• InChIKey: DGHGCOYXFBZYAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.199088
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4734478
• LogD (pH = 7.4): 2.472802
• Log P: 2.4734566
• 摩尔折射率: 80.3957 cm^3
• 极化性: 29.51399 Å^3
• 极化表面积: 92.94 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: 2.12
• LOG S: -3.62
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 3