N-(2,2,6-trimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-1H-imidazole-2-carboxamide

• ChemBase编号: 733452
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c12C(NC(=O)c3ncc[nH]3)CC(Oc1ccc(c2)C)(C)C
• Canonical SMILES: Cc1ccc2c(c1)C(NC(=O)c1ncc[nH]1)CC(O2)(C)C
• InChI: InChI=1S/C16H19N3O2/c1-10-4-5-13-11(8-10)12(9-16(2,3)21-13)19-15(20)14-17-6-7-18-14/h4-8,12H,9H2,1-3H3,(H,17,18)(H,19,20)
• InChIKey: JGQPCDGYNNEDEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2,6-trimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-1H-imidazole-2-carboxamide
• IUPAC传统名: N-(2,2,6-trimethyl-3,4-dihydro-1-benzopyran-4-yl)-1H-imidazole-2-carboxamide
• 别名: N-(2,2,6-trimethyl-3,4-dihydro-2H-chromen-4-yl)-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.85495
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0298216
• LogD (pH = 7.4): 2.0307188
• Log P: 2.032214
• 摩尔折射率: 80.2057 cm^3
• 极化性: 30.500387 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.66
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 2