N-butyl-2-[N-methyl-1-(2-methylfuran-3-yl)formamido]acetamide

• ChemBase编号: 751523
• 分子式: C13H20N2O3
• 平均质量: 252.3095
• 单一同位素质量: 252.14739251
• SMILES: c1(C(=O)N(CC(=O)NCCCC)C)c(occ1)C
• Canonical SMILES: CCCCNC(=O)CN(C(=O)c1ccoc1C)C
• InChI: InChI=1S/C13H20N2O3/c1-4-5-7-14-12(16)9-15(3)13(17)11-6-8-18-10(11)2/h6,8H,4-5,7,9H2,1-3H3,(H,14,16)
• InChIKey: HKYSNJFUTHFBSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[N-methyl-1-(2-methylfuran-3-yl)formamido]acetamide
• IUPAC传统名: N-butyl-2-[N-methyl-1-(2-methylfuran-3-yl)formamido]acetamide
• 别名: N-[2-(butylamino)-2-oxoethyl]-N,2-dimethyl-3-furamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.999736
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.82966083
• LogD (pH = 7.4): 0.82966083
• Log P: 0.82966083
• 摩尔折射率: 69.27 cm^3
• 极化性: 25.935104 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.03
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6