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

• ChemBase编号: 652765
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: N1(C(=O)N(CC1=O)C)c1cc(NC(=O)NCc2sc(nc2C)CC)ccc1
• Canonical SMILES: CCc1sc(c(n1)C)CNC(=O)Nc1cccc(c1)N1C(=O)CN(C1=O)C
• InChI: InChI=1S/C18H21N5O3S/c1-4-15-20-11(2)14(27-15)9-19-17(25)21-12-6-5-7-13(8-12)23-16(24)10-22(3)18(23)26/h5-8H,4,9-10H2,1-3H3,(H2,19,21,25)
• InChIKey: HKZSFSXCXAYNLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.773841
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.252353
• LogD (pH = 7.4): 1.2535895
• Log P: 1.253607
• 摩尔折射率: 102.3177 cm^3
• 极化性: 38.200027 Å^3
• 极化表面积: 94.64 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: 2
• Log P: 0.94
• LOG S: -2.83
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 5