N-[(4-methoxynaphthalen-1-yl)methyl]-4-methyl-N-(propan-2-yl)-1H-imidazole-2-carboxamide

• ChemBase编号: 848802
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(C(=O)N(Cc2c3c(c(cc2)OC)cccc3)C(C)C)nc(c[nH]1)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CN(C(=O)c1[nH]cc(n1)C)C(C)C
• InChI: InChI=1S/C20H23N3O2/c1-13(2)23(20(24)19-21-11-14(3)22-19)12-15-9-10-18(25-4)17-8-6-5-7-16(15)17/h5-11,13H,12H2,1-4H3,(H,21,22)
• InChIKey: GEGJZHPLSPJVFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxynaphthalen-1-yl)methyl]-4-methyl-N-(propan-2-yl)-1H-imidazole-2-carboxamide
• IUPAC传统名: N-isopropyl-N-[(4-methoxynaphthalen-1-yl)methyl]-4-methyl-1H-imidazole-2-carboxamide
• 别名: N-isopropyl-N-[(4-methoxy-1-naphthyl)methyl]-4-methyl-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.229967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.989564
• LogD (pH = 7.4): 2.9912605
• Log P: 2.991345
• 摩尔折射率: 98.6467 cm^3
• 极化性: 38.743065 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.44
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5