N-[1-(2-methoxyphenyl)ethyl]-N-methyl-1H-imidazole-2-carboxamide

• ChemBase编号: 491087
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: C(=O)(N(C(c1c(OC)cccc1)C)C)c1ncc[nH]1
• Canonical SMILES: COc1ccccc1C(N(C(=O)c1ncc[nH]1)C)C
• InChI: InChI=1S/C14H17N3O2/c1-10(11-6-4-5-7-12(11)19-3)17(2)14(18)13-15-8-9-16-13/h4-10H,1-3H3,(H,15,16)
• InChIKey: JKSWOKZXRYHKIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methoxyphenyl)ethyl]-N-methyl-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[1-(2-methoxyphenyl)ethyl]-N-methyl-1H-imidazole-2-carboxamide
• 别名: N-[1-(2-methoxyphenyl)ethyl]-N-methyl-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.817615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5114028
• LogD (pH = 7.4): 1.512066
• Log P: 1.51369
• 摩尔折射率: 72.8564 cm^3
• 极化性: 27.624321 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.25
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4