6-(2-butoxy-5-methylphenyl)-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 459325
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(c1cnc(c2c(ccc(c2)C)OCCCC)cc1)N(C)C
• Canonical SMILES: CCCCOc1ccc(cc1c1ccc(cn1)C(=O)N(C)C)C
• InChI: InChI=1S/C19H24N2O2/c1-5-6-11-23-18-10-7-14(2)12-16(18)17-9-8-15(13-20-17)19(22)21(3)4/h7-10,12-13H,5-6,11H2,1-4H3
• InChIKey: MMXSMJKBDIEXTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-butoxy-5-methylphenyl)-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-(2-butoxy-5-methylphenyl)-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-(2-butoxy-5-methylphenyl)-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7660458
• LogD (pH = 7.4): 3.7662876
• Log P: 3.7662907
• 摩尔折射率: 92.9151 cm^3
• 极化性: 36.729855 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 2.78
• LOG S: -3.85
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6