1-(furan-2-ylmethyl)-3-[5-(4-methylphenoxymethyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 426702
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: c1(sc(nn1)COc1ccc(cc1)C)NC(=O)NCc1occc1
• Canonical SMILES: O=C(Nc1nnc(s1)COc1ccc(cc1)C)NCc1ccco1
• InChI: InChI=1S/C16H16N4O3S/c1-11-4-6-12(7-5-11)23-10-14-19-20-16(24-14)18-15(21)17-9-13-3-2-8-22-13/h2-8H,9-10H2,1H3,(H2,17,18,20,21)
• InChIKey: HDCVOOOFNIGRHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-3-[5-(4-methylphenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-(furan-2-ylmethyl)-3-[5-(4-methylphenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-(2-furylmethyl)-N'-{5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl}urea

理论计算性质

JChem

• Acid pKa: 10.222789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4984844
• LogD (pH = 7.4): 2.497872
• Log P: 2.4984922
• 摩尔折射率: 91.7464 cm^3
• 极化性: 33.687675 Å^3
• 极化表面积: 89.28 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: 5
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.12
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6