N-(2-methoxy-5-methylphenyl)-2-[2-(oxolan-3-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 793866
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1(c(ncc1)C1COCC1)CC(=O)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)Cn1ccnc1C1COCC1)C
• InChI: InChI=1S/C17H21N3O3/c1-12-3-4-15(22-2)14(9-12)19-16(21)10-20-7-6-18-17(20)13-5-8-23-11-13/h3-4,6-7,9,13H,5,8,10-11H2,1-2H3,(H,19,21)
• InChIKey: GPGRUDIRCIASBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-methylphenyl)-2-[2-(oxolan-3-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: N-(2-methoxy-5-methylphenyl)-2-[2-(oxolan-3-yl)imidazol-1-yl]acetamide
• 别名: N-(2-methoxy-5-methylphenyl)-2-[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.902841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73163074
• LogD (pH = 7.4): 1.524906
• Log P: 1.6018965
• 摩尔折射率: 88.2122 cm^3
• 极化性: 33.164715 Å^3
• 极化表面积: 65.38 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: 1.01
• LOG S: -2.36
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5