3-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

• ChemBase编号: 759198
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: n1c(c(sc1CC)CNC(=O)Nc1c(OC2CCN(CC2)C)cccc1)C
• Canonical SMILES: CCc1nc(c(s1)CNC(=O)Nc1ccccc1OC1CCN(CC1)C)C
• InChI: InChI=1S/C20H28N4O2S/c1-4-19-22-14(2)18(27-19)13-21-20(25)23-16-7-5-6-8-17(16)26-15-9-11-24(3)12-10-15/h5-8,15H,4,9-13H2,1-3H3,(H2,21,23,25)
• InChIKey: QNDMPFGIUSVHKX-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-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• IUPAC传统名: 3-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• 别名: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-N'-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

理论计算性质

JChem

• Acid pKa: 11.962397
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4540275
• LogD (pH = 7.4): 1.2944475
• Log P: 2.4408977
• 摩尔折射率: 109.6729 cm^3
• 极化性: 41.60354 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.63
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6