3-(3-hydroxyquinoxalin-2-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide

• ChemBase编号: 754487
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(cnnc1)[C@@H]1CC[C@@H](NC(=O)CCc2nc3c(nc2O)cccc3)CC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@H](CC1)n1cnnc1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H22N6O2/c26-18(22-13-5-7-14(8-6-13)25-11-20-21-12-25)10-9-17-19(27)24-16-4-2-1-3-15(16)23-17/h1-4,11-14H,5-10H2,(H,22,26)(H,24,27)/t13-,14-
• InChIKey: VJBNJFMGPHHEIH-HDJSIYSDSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]propanamide
• 别名: 3-(3-hydroxyquinoxalin-2-yl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.03924
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0117893
• LogD (pH = 7.4): 1.0119644
• Log P: 1.0120662
• 摩尔折射率: 100.4966 cm^3
• 极化性: 39.16696 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: 0.96
• LOG S: -2.69
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5