N-[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 662058
• 分子式: C17H19N7O4
• 平均质量: 385.37726
• 单一同位素质量: 385.14985212
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1nc(on1)C(=O)N)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCc1noc(n1)C(=O)N
• InChI: InChI=1S/C17H19N7O4/c1-23-12-3-2-9(6-11(12)20-17(23)24-5-4-10(25)8-24)15(27)19-7-13-21-16(14(18)26)28-22-13/h2-3,6,10,25H,4-5,7-8H2,1H3,(H2,18,26)(H,19,27)/t10-/m0/s1
• InChIKey: RRRHEIOTIPARBN-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-{[5-(aminocarbonyl)-1,2,4-oxadiazol-3-yl]methyl}-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.14246
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.26440313
• LogD (pH = 7.4): -0.10675126
• Log P: -0.10423074
• 摩尔折射率: 99.8961 cm^3
• 极化性: 37.150925 Å^3
• 极化表面积: 152.4 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: 7
• 质子供体: 3
• Log P: -1.5
• LOG S: -2.04
• 极化表面积: 152.4 Å^2
• 可自由旋转的化学键: 5