methyl 3-[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]-1-(cyclopropylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 664782
• 分子式: C17H17N5O5
• 平均质量: 371.34738
• 单一同位素质量: 371.12296867
• SMILES: c1(=O)n(c2c(n1CC1CC1)ccc(c2)C(=O)OC)Cc1nc(on1)C(=O)N
• Canonical SMILES: COC(=O)c1ccc2c(c1)n(Cc1noc(n1)C(=O)N)c(=O)n2CC1CC1
• InChI: InChI=1S/C17H17N5O5/c1-26-16(24)10-4-5-11-12(6-10)22(17(25)21(11)7-9-2-3-9)8-13-19-15(14(18)23)27-20-13/h4-6,9H,2-3,7-8H2,1H3,(H2,18,23)
• InChIKey: YJOGYGXMOVWWBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]-1-(cyclopropylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 3-[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]-1-(cyclopropylmethyl)-2-oxo-1,3-benzodiazole-5-carboxylate
• 别名: methyl 3-{[5-(aminocarbonyl)-1,2,4-oxadiazol-3-yl]methyl}-1-(cyclopropylmethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• Acid pKa: 11.142118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7493799
• LogD (pH = 7.4): 1.7493294
• Log P: 1.7493805
• 摩尔折射率: 93.4889 cm^3
• 极化性: 34.418293 Å^3
• 极化表面积: 131.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.96
• 极化表面积: 135.24 Å^2
• 可自由旋转的化学键: 7