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

• ChemBase编号: 455255
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: s1c(NC(=O)N(CC2Oc3c(C2)cccc3)C)nnc1C(CC)(C)C
• Canonical SMILES: CCC(c1nnc(s1)NC(=O)N(CC1Cc2c(O1)cccc2)C)(C)C
• InChI: InChI=1S/C18H24N4O2S/c1-5-18(2,3)15-20-21-16(25-15)19-17(23)22(4)11-13-10-12-8-6-7-9-14(12)24-13/h6-9,13H,5,10-11H2,1-4H3,(H,19,21,23)
• InChIKey: ACMNRYSADYRAPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.293227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8949265
• LogD (pH = 7.4): 3.8944066
• Log P: 3.894934
• 摩尔折射率: 100.4717 cm^3
• 极化性: 37.489155 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.24
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5