4-amino-N-[3-(2,6-dimethylphenoxy)propyl]-N-methylpyridine-2-carboxamide

• ChemBase编号: 571633
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(c1cc(N)ccn1)N(CCCOc1c(cccc1C)C)C
• Canonical SMILES: Nc1ccnc(c1)C(=O)N(CCCOc1c(C)cccc1C)C
• InChI: InChI=1S/C18H23N3O2/c1-13-6-4-7-14(2)17(13)23-11-5-10-21(3)18(22)16-12-15(19)8-9-20-16/h4,6-9,12H,5,10-11H2,1-3H3,(H2,19,20)
• InChIKey: ACZZSERBKPOTMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-N-[3-(2,6-dimethylphenoxy)propyl]-N-methylpyridine-2-carboxamide
• IUPAC传统名: 4-amino-N-[3-(2,6-dimethylphenoxy)propyl]-N-methylpyridine-2-carboxamide
• 别名: 4-amino-N-[3-(2,6-dimethylphenoxy)propyl]-N-methylpyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2462602
• LogD (pH = 7.4): 2.3399942
• Log P: 2.3413422
• 摩尔折射率: 92.6013 cm^3
• 极化性: 34.571312 Å^3
• 极化表面积: 68.45 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: 2.83
• LOG S: -3.9
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 6