N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 829116
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1ncoc1C)C
• Canonical SMILES: O=C(c1ncoc1C)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C15H16N4O3/c1-9-13(17-8-22-9)14(20)16-7-10-4-5-11-12(6-10)19(3)15(21)18(11)2/h4-6,8H,7H2,1-3H3,(H,16,20)
• InChIKey: ZJZVNFSYHOJGMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.2089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5615006
• LogD (pH = 7.4): 0.5615006
• Log P: 0.56150067
• 摩尔折射率: 80.3014 cm^3
• 极化性: 29.534914 Å^3
• 极化表面积: 78.68 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -3.92
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 3