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

• ChemBase编号: 598269
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(=O)n(c2c(n1CC)cc(c(c2)NC(=O)N(Cc1nnc(o1)C)C)C)CC
• Canonical SMILES: CCn1c(=O)n(c2c1cc(NC(=O)N(Cc1nnc(o1)C)C)c(c2)C)CC
• InChI: InChI=1S/C18H24N6O3/c1-6-23-14-8-11(3)13(9-15(14)24(7-2)18(23)26)19-17(25)22(5)10-16-21-20-12(4)27-16/h8-9H,6-7,10H2,1-5H3,(H,19,25)
• InChIKey: PPRABRHRQAZWNQ-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-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea
• IUPAC传统名: 3-(1,3-diethyl-6-methyl-2-oxo-1,3-benzodiazol-5-yl)-1-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea
• 别名: N'-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.359645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7161064
• LogD (pH = 7.4): 0.716106
• Log P: 0.7161064
• 摩尔折射率: 103.404 cm^3
• 极化性: 37.290314 Å^3
• 极化表面积: 94.81 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: 1
• Log P: 1.78
• LOG S: -3.44
• 极化表面积: 98.19 Å^2
• 可自由旋转的化学键: 5