N-[3-(3-ethylphenoxy)propyl]-N-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 454489
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(C(=O)N(CCCOc2cc(ccc2)CC)C)[nH]cnc1
• Canonical SMILES: CCc1cccc(c1)OCCCN(C(=O)c1cnc[nH]1)C
• InChI: InChI=1S/C16H21N3O2/c1-3-13-6-4-7-14(10-13)21-9-5-8-19(2)16(20)15-11-17-12-18-15/h4,6-7,10-12H,3,5,8-9H2,1-2H3,(H,17,18)
• InChIKey: BPVAHDREKICXBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-ethylphenoxy)propyl]-N-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-[3-(3-ethylphenoxy)propyl]-N-methyl-3H-imidazole-4-carboxamide
• 别名: N-[3-(3-ethylphenoxy)propyl]-N-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.455366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5902054
• LogD (pH = 7.4): 1.7288637
• Log P: 1.7347687
• 摩尔折射率: 82.8219 cm^3
• 极化性: 31.225986 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.41
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7