N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-(2-ethyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 823880
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c12c(c(cc(=O)o1)C)cc(NC(=O)CCn1c(ncc1)CC)c(c2)C
• Canonical SMILES: CCc1nccn1CCC(=O)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C19H21N3O3/c1-4-17-20-6-8-22(17)7-5-18(23)21-15-11-14-12(2)10-19(24)25-16(14)9-13(15)3/h6,8-11H,4-5,7H2,1-3H3,(H,21,23)
• InChIKey: IJHGIVVLHYLFFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-(2-ethyl-1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-3-(2-ethylimidazol-1-yl)propanamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-(2-ethyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.435398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6803253
• LogD (pH = 7.4): 2.4773402
• Log P: 2.6742802
• 摩尔折射率: 96.8522 cm^3
• 极化性: 36.04476 Å^3
• 极化表面积: 73.22 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: 2.23
• LOG S: -3.58
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 5