6-methyl-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 819924
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(C(=O)NC(CCn2c(ncc2)C)c2ccccc2)cc(=O)cc(o1)C
• Canonical SMILES: Cc1cc(=O)cc(o1)C(=O)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C20H21N3O3/c1-14-12-17(24)13-19(26-14)20(25)22-18(16-6-4-3-5-7-16)8-10-23-11-9-21-15(23)2/h3-7,9,11-13,18H,8,10H2,1-2H3,(H,22,25)
• InChIKey: SMGILVZNMUJNSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: 6-methyl-N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]-4-oxopyran-2-carboxamide
• 别名: 6-methyl-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.26871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6989442
• LogD (pH = 7.4): 1.4668912
• Log P: 1.7118038
• 摩尔折射率: 101.3082 cm^3
• 极化性: 37.677704 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.78
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 6