3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea

• ChemBase编号: 784128
• 分子式: C16H20N4O2S2
• 平均质量: 364.4856
• 单一同位素质量: 364.1027679
• SMILES: s1c(nnc1C)SCCCNC(=O)Nc1cc2c(OC(C2)C)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)CC(O2)C)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C16H20N4O2S2/c1-10-8-12-9-13(4-5-14(12)22-10)18-15(21)17-6-3-7-23-16-20-19-11(2)24-16/h4-5,9-10H,3,6-8H2,1-2H3,(H2,17,18,21)
• InChIKey: YKNWXXLXPADNGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea
• IUPAC传统名: 3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea
• 别名: N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N'-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}urea

理论计算性质

JChem

• Acid pKa: 14.188307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3683572
• LogD (pH = 7.4): 2.3683596
• Log P: 2.3683596
• 摩尔折射率: 99.6937 cm^3
• 极化性: 36.816185 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: 2.94
• LOG S: -4.37
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6