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

• ChemBase编号: 550403
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(n(nc1C)CCCNC(=O)CCc1nc2c(nc1O)cccc2)C
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C18H22N6O2/c1-12-20-13(2)24(23-12)11-5-10-19-17(25)9-8-16-18(26)22-15-7-4-3-6-14(15)21-16/h3-4,6-7H,5,8-11H2,1-2H3,(H,19,25)(H,22,26)
• InChIKey: BVISSTYNBMBXMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3-(3-hydroxy-2-quinoxalinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.039247
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3540986
• LogD (pH = 7.4): 1.3549577
• Log P: 1.355067
• 摩尔折射率: 108.0455 cm^3
• 极化性: 37.966072 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.38
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 7