1-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-3-(1-hydroxy-3-methylbutan-2-yl)urea

• ChemBase编号: 457433
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(=O)n(c2c(n1CC)cc(c(c2)NC(=O)NC(C(C)C)CO)C)CC
• Canonical SMILES: OCC(C(C)C)NC(=O)Nc1cc2c(cc1C)n(c(=O)n2CC)CC
• InChI: InChI=1S/C18H28N4O3/c1-6-21-15-8-12(5)13(9-16(15)22(7-2)18(21)25)19-17(24)20-14(10-23)11(3)4/h8-9,11,14,23H,6-7,10H2,1-5H3,(H2,19,20,24)
• InChIKey: VTMMLTZDKYINBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.502145
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2042546
• LogD (pH = 7.4): 2.2042542
• Log P: 2.2042546
• 摩尔折射率: 98.9081 cm^3
• 极化性: 36.911587 Å^3
• 极化表面积: 84.91 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: 3
• Log P: 2.96
• LOG S: -4.27
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 6