3-(3-hydroxyquinoxalin-2-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)propanamide

• ChemBase编号: 611084
• 分子式: C19H17N5O4
• 平均质量: 379.36938
• 单一同位素质量: 379.12805405
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N(Cc1ncoc1)Cc1ncoc1)O
• Canonical SMILES: O=C(N(Cc1cocn1)Cc1cocn1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H17N5O4/c25-18(6-5-17-19(26)23-16-4-2-1-3-15(16)22-17)24(7-13-9-27-11-20-13)8-14-10-28-12-21-14/h1-4,9-12H,5-8H2,(H,23,26)
• InChIKey: XJWIFFJBGXPDRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)propanamide
• 别名: 3-(3-hydroxyquinoxalin-2-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.039274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6822691
• LogD (pH = 7.4): 0.68218726
• Log P: 0.6822858
• 摩尔折射率: 96.4448 cm^3
• 极化性: 38.25839 Å^3
• 极化表面积: 118.38 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: 8
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.36
• 极化表面积: 118.38 Å^2
• 可自由旋转的化学键: 7