1-(5-acetyl-2-ethoxyphenyl)-3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]urea

• ChemBase编号: 732514
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: n1c(c(sc1C)CNC(=O)Nc1cc(C(=O)C)ccc1OCC)CC
• Canonical SMILES: CCOc1ccc(cc1NC(=O)NCc1sc(nc1CC)C)C(=O)C
• InChI: InChI=1S/C18H23N3O3S/c1-5-14-17(25-12(4)20-14)10-19-18(23)21-15-9-13(11(3)22)7-8-16(15)24-6-2/h7-9H,5-6,10H2,1-4H3,(H2,19,21,23)
• InChIKey: RJPQXFSCZXSGON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.813062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3271816
• LogD (pH = 7.4): 2.3285139
• Log P: 2.328547
• 摩尔折射率: 99.3732 cm^3
• 极化性: 37.200954 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.53
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7