3-methyl-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]furan-2-carboxamide

• ChemBase编号: 482301
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: c1(n(ccn1)C)C(NC(=O)c1c(cco1)C)CCC
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)c1occc1C
• InChI: InChI=1S/C14H19N3O2/c1-4-5-11(13-15-7-8-17(13)3)16-14(18)12-10(2)6-9-19-12/h6-9,11H,4-5H2,1-3H3,(H,16,18)
• InChIKey: JLMDCGWKWFVJNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]furan-2-carboxamide
• IUPAC传统名: 3-methyl-N-[1-(1-methylimidazol-2-yl)butyl]furan-2-carboxamide
• 别名: 3-methyl-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-2-furamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.044861
• Log P: 2.059931
• 摩尔折射率: 72.8752 cm^3
• 极化性: 27.34888 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.577708
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5500693

Provided by Chembridge

• Log P: 1.78
• LOG S: -2.63
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1