N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase编号: 433484
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c2c([nH]c1CNC(=O)CCc1nc3c(nc1O)cccc3)ccc(c2C)C
• Canonical SMILES: O=C(NCc1[nH]c2c(n1)c(C)c(cc2)C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C21H21N5O2/c1-12-7-8-16-20(13(12)2)26-18(24-16)11-22-19(27)10-9-17-21(28)25-15-6-4-3-5-14(15)23-17/h3-8H,9-11H2,1-2H3,(H,22,27)(H,24,26)(H,25,28)
• InChIKey: HKJDJVDBFYCUMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.012209
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6280348
• LogD (pH = 7.4): 3.0631857
• Log P: 3.0736775
• 摩尔折射率: 104.881 cm^3
• 极化性: 42.685616 Å^3
• 极化表面积: 103.79 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: 5
• 质子供体: 3
• Log P: 3.06
• LOG S: -5.66
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5