N-(2,3-dimethylquinoxalin-6-yl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 685787
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C(=O)(N1CCN(C(=O)COC)CCC1)Nc1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Nc1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C19H25N5O3/c1-13-14(2)21-17-11-15(5-6-16(17)20-13)22-19(26)24-8-4-7-23(9-10-24)18(25)12-27-3/h5-6,11H,4,7-10,12H2,1-3H3,(H,22,26)
• InChIKey: TYAJDXNADZELAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylquinoxalin-6-yl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(2,3-dimethylquinoxalin-6-yl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• 别名: N-(2,3-dimethylquinoxalin-6-yl)-4-(methoxyacetyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.117959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12704025
• LogD (pH = 7.4): -0.12681587
• Log P: -0.12681222
• 摩尔折射率: 101.6066 cm^3
• 极化性: 39.66584 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.1
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3