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

• ChemBase编号: 699428
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1c(nc(o1)CC)C)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1ccc2c(c1)n(C)c(=O)n2C)C
• InChI: InChI=1S/C17H20N4O3/c1-5-14-19-10(2)15(24-14)16(22)18-9-11-6-7-12-13(8-11)21(4)17(23)20(12)3/h6-8H,5,9H2,1-4H3,(H,18,22)
• InChIKey: SWSMCKQKORMPKM-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]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.85106075
• Log P: 0.85106087
• 摩尔折射率: 89.0603 cm^3
• 极化性: 33.120773 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.897878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.85106015

Provided by Chembridge

• Log P: 1.3
• LOG S: -2.7
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1