N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 789813
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)Nc2cc3oc(=O)n(c3cc2)CC)CCC1
• Canonical SMILES: CCn1c(=O)oc2c1ccc(c2)NC(=O)N1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C17H20N6O3/c1-3-22-12-7-6-11(9-14(12)26-17(22)25)19-16(24)23-8-4-5-13(23)15-18-10(2)20-21-15/h6-7,9,13H,3-5,8H2,1-2H3,(H,19,24)(H,18,20,21)
• InChIKey: AQRAJGMPVAEXBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
• 别名: N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.333547
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5662447
• LogD (pH = 7.4): 1.5204614
• Log P: 1.5669134
• 摩尔折射率: 96.1736 cm^3
• 极化性: 35.16902 Å^3
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.16
• 极化表面积: 109.05 Å^2
• 可自由旋转的化学键: 3