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

• ChemBase编号: 833237
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: n1nc(c(s1)CNC(=O)Nc1cc2c(OC(C2)C)cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)CC(O2)C)NCc1snnc1C
• InChI: InChI=1S/C14H16N4O2S/c1-8-5-10-6-11(3-4-12(10)20-8)16-14(19)15-7-13-9(2)17-18-21-13/h3-4,6,8H,5,7H2,1-2H3,(H2,15,16,19)
• InChIKey: FATOARWLVMGQNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.138662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9768984
• LogD (pH = 7.4): 1.9768993
• Log P: 1.9768993
• 摩尔折射率: 81.9722 cm^3
• 极化性: 30.08144 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.18
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 3