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

• ChemBase编号: 687452
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N(CC2OCCC2)CCOc2ccccc2)c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)N(CC1CCCO1)CCOc1ccccc1
• InChI: InChI=1S/C18H23N3O3/c1-14-17(20-13-19-14)18(22)21(12-16-8-5-10-23-16)9-11-24-15-6-3-2-4-7-15/h2-4,6-7,13,16H,5,8-12H2,1H3,(H,19,20)
• InChIKey: YZJGBDWVXSQSPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-1H-imidazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-3H-imidazole-4-carboxamide
• 别名: 4-methyl-N-(2-phenoxyethyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-imidazole-5-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.38
• LOG S: -2.78
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 91.1605 cm^3
• 极化性: 34.887737 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.917026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1361638
• LogD (pH = 7.4): 1.2646794
• Log P: 1.2667781