N-(cyclobutylmethyl)-5-methyl-N-(oxolan-2-ylmethyl)-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase编号: 533125
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N(CC1OCCC1)CC1CCC1
• Canonical SMILES: Cc1[nH]c(nc1C(=O)N(CC1CCCO1)CC1CCC1)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-15-19(23-20(22-15)17-9-3-2-4-10-17)21(25)24(13-16-7-5-8-16)14-18-11-6-12-26-18/h2-4,9-10,16,18H,5-8,11-14H2,1H3,(H,22,23)
• InChIKey: XOMPXEAFCUVGFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-5-methyl-N-(oxolan-2-ylmethyl)-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC传统名: N-(cyclobutylmethyl)-5-methyl-N-(oxolan-2-ylmethyl)-2-phenyl-1H-imidazole-4-carboxamide
• 别名: N-(cyclobutylmethyl)-5-methyl-2-phenyl-N-(tetrahydrofuran-2-ylmethyl)-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.567973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.400497
• LogD (pH = 7.4): 3.406348
• Log P: 3.406685
• 摩尔折射率: 112.5616 cm^3
• 极化性: 39.661816 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.31
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6