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

• ChemBase编号: 672111
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(=O)n(c2c(o1)ccc(C(=O)N(CCc1nc3c([nH]1)cccc3C)CC)c2)C
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)n(C)c(=O)o2)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H22N4O3/c1-4-25(11-10-18-22-15-7-5-6-13(2)19(15)23-18)20(26)14-8-9-17-16(12-14)24(3)21(27)28-17/h5-9,12H,4,10-11H2,1-3H3,(H,22,23)
• InChIKey: RRZWRVFBNGXDTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.31486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.303474
• LogD (pH = 7.4): 2.6767719
• Log P: 2.684825
• 摩尔折射率: 105.5912 cm^3
• 极化性: 41.014904 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.55
• 极化表面积: 84.13 Å^2
• 可自由旋转的化学键: 5