N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-6-methyl-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 736163
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c1(C(=O)NC(Cn2cncc2)c2ccccc2)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C18H17N3O3/c1-13-9-15(22)10-17(24-13)18(23)20-16(11-21-8-7-19-12-21)14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3,(H,20,23)
• InChIKey: MZHXBPBPAAIZIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-6-methyl-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)-1-phenylethyl]-6-methyl-4-oxopyran-2-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-6-methyl-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.696678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99762756
• LogD (pH = 7.4): 1.4620305
• Log P: 1.5287793
• 摩尔折射率: 92.0021 cm^3
• 极化性: 34.075855 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: 0.71
• LOG S: -2.16
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 5