3-({[(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)carbamoyl]amino}methyl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 554029
• 分子式: C17H21N7O4
• 平均质量: 387.39314
• 单一同位素质量: 387.16550219
• SMILES: c1(=O)n(c2c(n1CC)cc(c(c2)NC(=O)NCc1nc(on1)C(=O)N)C)CC
• Canonical SMILES: CCn1c(=O)n(c2c1cc(NC(=O)NCc1noc(n1)C(=O)N)c(c2)C)CC
• InChI: InChI=1S/C17H21N7O4/c1-4-23-11-6-9(3)10(7-12(11)24(5-2)17(23)27)20-16(26)19-8-13-21-15(14(18)25)28-22-13/h6-7H,4-5,8H2,1-3H3,(H2,18,25)(H2,19,20,26)
• InChIKey: SASDSLNWEQZLQT-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)carbamoyl]amino}methyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-({[(1,3-diethyl-6-methyl-2-oxo-1,3-benzodiazol-5-yl)carbamoyl]amino}methyl)-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-[({[(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)amino]carbonyl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.140977
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4350338
• LogD (pH = 7.4): 1.4349831
• Log P: 1.4350344
• 摩尔折射率: 102.4964 cm^3
• 极化性: 36.642643 Å^3
• 极化表面积: 146.69 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: 6
• 质子供体: 3
• Log P: 1.01
• LOG S: -2.89
• 极化表面积: 150.07 Å^2
• 可自由旋转的化学键: 6