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

• ChemBase编号: 853271
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: CCN(C(=O)c1cc(=O)c2c(o1)cccc2)CCc1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C22H21N3O3/c1-3-25(11-10-21-23-16-9-8-14(2)12-17(16)24-21)22(27)20-13-18(26)15-6-4-5-7-19(15)28-20/h4-9,12-13H,3,10-11H2,1-2H3,(H,23,24)
• InChIKey: OXIFCLFEUJJGGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.071919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.688649
• LogD (pH = 7.4): 3.1184907
• Log P: 3.1286564
• 摩尔折射率: 107.5483 cm^3
• 极化性: 41.697533 Å^3
• 极化表面积: 75.29 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: 2.3
• LOG S: -3.9
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 5