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

• ChemBase编号: 375650
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: c1(nc(c[nH]1)C)C(=O)NC1Cc2c(OC1)cccc2
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C14H15N3O2/c1-9-7-15-13(16-9)14(18)17-11-6-10-4-2-3-5-12(10)19-8-11/h2-5,7,11H,6,8H2,1H3,(H,15,16)(H,17,18)
• InChIKey: CUNPWGABSYTCKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.275244
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1798291
• LogD (pH = 7.4): 1.1816324
• Log P: 1.1817124
• 摩尔折射率: 70.5886 cm^3
• 极化性: 26.829378 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: 1.8
• LOG S: -2.61
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 2