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

• ChemBase编号: 754626
• 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)Nc2cc3N(C(=O)COc3cc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1[nH]nc(n1)C)Nc1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C17H20N6O3/c1-10-18-16(21-20-10)12-4-3-7-23(12)17(25)19-11-5-6-14-13(8-11)22(2)15(24)9-26-14/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,19,25)(H,18,20,21)
• InChIKey: UPEQPNWDDAQXQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.812386
• LogD (pH = 7.4): 0.76660365
• Log P: 0.8130547
• 摩尔折射率: 95.9859 cm^3
• 极化性: 35.176453 Å^3
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 8.333554
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: -0.47
• LOG S: -2.71
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5