N-[3-(2,6-dimethylphenoxy)propyl]-N,5-dimethylpyridine-3-carboxamide

• ChemBase编号: 586307
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(C(=O)N(CCCOc2c(cccc2C)C)C)cc(cnc1)C
• Canonical SMILES: Cc1cncc(c1)C(=O)N(CCCOc1c(C)cccc1C)C
• InChI: InChI=1S/C19H24N2O2/c1-14-11-17(13-20-12-14)19(22)21(4)9-6-10-23-18-15(2)7-5-8-16(18)3/h5,7-8,11-13H,6,9-10H2,1-4H3
• InChIKey: ZIRKWSMHPDFNHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,6-dimethylphenoxy)propyl]-N,5-dimethylpyridine-3-carboxamide
• IUPAC传统名: N-[3-(2,6-dimethylphenoxy)propyl]-N,5-dimethylpyridine-3-carboxamide
• 别名: N-[3-(2,6-dimethylphenoxy)propyl]-N,5-dimethylnicotinamide

理论计算性质

Provided by Chembridge

• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.54

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2828903
• LogD (pH = 7.4): 3.2976472
• Log P: 3.2978394
• 摩尔折射率: 93.3141 cm^3
• 极化性: 35.196323 Å^3
• 极化表面积: 42.43 Å^2