1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

• ChemBase编号: 374735
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: n1c(csc1C)CNC(=O)Nc1c(CN(C2CCCCC2)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1CN(C1CCCCC1)C)NCc1csc(n1)C
• InChI: InChI=1S/C20H28N4OS/c1-15-22-17(14-26-15)12-21-20(25)23-19-11-7-6-8-16(19)13-24(2)18-9-4-3-5-10-18/h6-8,11,14,18H,3-5,9-10,12-13H2,1-2H3,(H2,21,23,25)
• InChIKey: IRODFHGIRBWEBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
• IUPAC传统名: 1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
• 别名: N-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.074765
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.114830285
• LogD (pH = 7.4): 1.5653019
• Log P: 3.4295566
• 摩尔折射率: 107.7908 cm^3
• 极化性: 40.99376 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 3.59
• LOG S: -4.98
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6