3-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[1-(1,3-thiazol-2-yl)ethyl]urea

• ChemBase编号: 515219
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(=O)n(c2c(n1CC)cc(c(c2)NC(=O)NC(c1nccs1)C)C)CC
• Canonical SMILES: CCn1c(=O)n(c2c1cc(NC(=O)NC(c1nccs1)C)c(c2)C)CC
• InChI: InChI=1S/C18H23N5O2S/c1-5-22-14-9-11(3)13(10-15(14)23(6-2)18(22)25)21-17(24)20-12(4)16-19-7-8-26-16/h7-10,12H,5-6H2,1-4H3,(H2,20,21,24)
• InChIKey: XFAAXPZQMUGFMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[1-(1,3-thiazol-2-yl)ethyl]urea
• IUPAC传统名: 3-(1,3-diethyl-6-methyl-2-oxo-1,3-benzodiazol-5-yl)-1-[1-(1,3-thiazol-2-yl)ethyl]urea
• 别名: N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N'-[1-(1,3-thiazol-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.4846735
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6153142
• LogD (pH = 7.4): 2.6154804
• Log P: 2.615483
• 摩尔折射率: 102.8433 cm^3
• 极化性: 38.158756 Å^3
• 极化表面积: 77.57 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: 2
• Log P: 3.59
• LOG S: -4.99
• 极化表面积: 80.95 Å^2
• 可自由旋转的化学键: 5