N-butyl-2-[1-(2,6-dimethylpyridin-4-yl)-N-methylformamido]acetamide

• ChemBase编号: 703601
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: C(=O)(c1cc(nc(c1)C)C)N(CC(=O)NCCCC)C
• Canonical SMILES: CCCCNC(=O)CN(C(=O)c1cc(C)nc(c1)C)C
• InChI: InChI=1S/C15H23N3O2/c1-5-6-7-16-14(19)10-18(4)15(20)13-8-11(2)17-12(3)9-13/h8-9H,5-7,10H2,1-4H3,(H,16,19)
• InChIKey: KEGNZIGOXNXQMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[1-(2,6-dimethylpyridin-4-yl)-N-methylformamido]acetamide
• IUPAC传统名: N-butyl-2-[1-(2,6-dimethylpyridin-4-yl)-N-methylformamido]acetamide
• 别名: N-[2-(butylamino)-2-oxoethyl]-N,2,6-trimethylisonicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.329816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46330464
• LogD (pH = 7.4): 0.5339407
• Log P: 0.53492194
• 摩尔折射率: 78.633 cm^3
• 极化性: 29.900091 Å^3
• 极化表面积: 62.3 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: 0.56
• LOG S: -1.7
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6