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

• ChemBase编号: 753541
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: C1(=O)N(c2cc(NC(=O)N(CCc3c(ncs3)C)C)ccc2)CCN1C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)Nc1cccc(c1)N1CCN(C1=O)C
• InChI: InChI=1S/C18H23N5O2S/c1-13-16(26-12-19-13)7-8-21(2)17(24)20-14-5-4-6-15(11-14)23-10-9-22(3)18(23)25/h4-6,11-12H,7-10H2,1-3H3,(H,20,24)
• InChIKey: QVFFZNAPZZEOIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.14345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3042297
• LogD (pH = 7.4): 1.3045527
• Log P: 1.3045576
• 摩尔折射率: 102.9331 cm^3
• 极化性: 38.164726 Å^3
• 极化表面积: 68.78 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: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.21
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5