2-(2,5-dimethylphenoxy)-N-{2-[(pyridin-3-yl)amino]ethyl}propanamide

• ChemBase编号: 782349
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(OC(C(=O)NCCNc2cnccc2)C)c(ccc(c1)C)C
• Canonical SMILES: O=C(C(Oc1cc(C)ccc1C)C)NCCNc1cccnc1
• InChI: InChI=1S/C18H23N3O2/c1-13-6-7-14(2)17(11-13)23-15(3)18(22)21-10-9-20-16-5-4-8-19-12-16/h4-8,11-12,15,20H,9-10H2,1-3H3,(H,21,22)
• InChIKey: BRKTWMIPLJBZBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-{2-[(pyridin-3-yl)amino]ethyl}propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-[2-(pyridin-3-ylamino)ethyl]propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-[2-(pyridin-3-ylamino)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.1172495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.086239
• LogD (pH = 7.4): 2.3573427
• Log P: 2.362725
• 摩尔折射率: 92.0269 cm^3
• 极化性: 34.785366 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.52
• LOG S: -4.5
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 7