3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]urea

• ChemBase编号: 624862
• 分子式: C17H23N7O3
• 平均质量: 373.40962
• 单一同位素质量: 373.18623763
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)N(C)C)NC(=O)NCc1nc(on1)CC)C
• Canonical SMILES: CCc1onc(n1)CNC(=O)Nc1cc2c(cc1N(C)C)n(c(=O)n2C)C
• InChI: InChI=1S/C17H23N7O3/c1-6-15-20-14(21-27-15)9-18-16(25)19-10-7-12-13(8-11(10)22(2)3)24(5)17(26)23(12)4/h7-8H,6,9H2,1-5H3,(H2,18,19,25)
• InChIKey: YIONKMYHCNUNDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]urea
• IUPAC传统名: 3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl]-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]urea
• 别名: N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]-N'-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.09255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1226263
• LogD (pH = 7.4): 2.1229703
• Log P: 2.1229756
• 摩尔折射率: 102.8986 cm^3
• 极化性: 36.695675 Å^3
• 极化表面积: 106.84 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: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.86
• 极化表面积: 110.22 Å^2
• 可自由旋转的化学键: 5