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

• ChemBase编号: 615868
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: n1c(c(sc1C)CNC(=O)Nc1cc2C(=O)OCc2cc1)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)Nc1ccc2c(c1)C(=O)OC2)C
• InChI: InChI=1S/C16H17N3O3S/c1-3-13-14(23-9(2)18-13)7-17-16(21)19-11-5-4-10-8-22-15(20)12(10)6-11/h4-6H,3,7-8H2,1-2H3,(H2,17,19,21)
• InChIKey: BVVKPDDFEPPKMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.096149
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1251018
• LogD (pH = 7.4): 2.126449
• Log P: 2.126467
• 摩尔折射率: 88.3385 cm^3
• 极化性: 32.82186 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.22
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 4