1-(2-methyl-1-benzofuran-5-yl)-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea

• ChemBase编号: 753778
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(nc(cs1)CNC(=O)Nc1cc2cc(oc2cc1)C)N1CCCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc(o2)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H20N4O2S/c1-12-8-13-9-14(4-5-16(13)24-12)20-17(23)19-10-15-11-25-18(21-15)22-6-2-3-7-22/h4-5,8-9,11H,2-3,6-7,10H2,1H3,(H2,19,20,23)
• InChIKey: HOIPPAGIKLTTMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.273361
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.122223
• LogD (pH = 7.4): 3.1225953
• Log P: 3.1226006
• 摩尔折射率: 99.2269 cm^3
• 极化性: 37.62406 Å^3
• 极化表面积: 70.4 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: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.74
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 4