2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide

• ChemBase编号: 535038
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)N(Cc1ncc[nH]1)C)C)cc2)C)C
• Canonical SMILES: O=C(N(Cc1ncc[nH]1)C)C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C19H21N3O4/c1-11-12(2)19(24)26-16-9-14(5-6-15(11)16)25-13(3)18(23)22(4)10-17-20-7-8-21-17/h5-9,13H,10H2,1-4H3,(H,20,21)
• InChIKey: JORALUDNDBXUHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide
• IUPAC传统名: 2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide
• 别名: 2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.607328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0565898
• LogD (pH = 7.4): 1.6622398
• Log P: 1.6869601
• 摩尔折射率: 95.7394 cm^3
• 极化性: 36.902428 Å^3
• 极化表面积: 84.52 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.09
• 极化表面积: 88.43 Å^2
• 可自由旋转的化学键: 5