2,3-dimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)quinoxaline-6-carboxamide

• ChemBase编号: 421476
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: N(C(=O)c1cc2nc(c(nc2cc1)C)C)(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C19H17N5O3/c1-12-13(2)23-18-5-14(3-4-17(18)22-12)19(25)24(6-15-8-26-10-20-15)7-16-9-27-11-21-16/h3-5,8-11H,6-7H2,1-2H3
• InChIKey: ZWHIPEPNSUEFMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)quinoxaline-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3554067
• LogD (pH = 7.4): 0.35548294
• Log P: 0.35548392
• 摩尔折射率: 95.1048 cm^3
• 极化性: 37.26072 Å^3
• 极化表面积: 98.15 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: 7
• 质子供体: 0
• Log P: -0.21
• LOG S: -2.98
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 5