3-(3-hydroxyquinoxalin-2-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}propanamide

• ChemBase编号: 469599
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n12c(nnc1CCCCC2)CNC(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: O=C(NCc1nnc2n1CCCCC2)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H22N6O2/c26-18(20-12-17-24-23-16-8-2-1-5-11-25(16)17)10-9-15-19(27)22-14-7-4-3-6-13(14)21-15/h3-4,6-7H,1-2,5,8-12H2,(H,20,26)(H,22,27)
• InChIKey: IHTHNZFYGDJTKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.035982
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1441382
• LogD (pH = 7.4): 1.144432
• Log P: 1.1445359
• 摩尔折射率: 100.4938 cm^3
• 极化性: 39.087753 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.0
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5