2-(2,5-dimethylphenoxy)-N,N-bis(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 451562
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N(C(=O)C(Oc1c(ccc(c1)C)C)C)(Cc1cnccc1)Cc1cnccc1
• Canonical SMILES: Cc1ccc(c(c1)OC(C(=O)N(Cc1cccnc1)Cc1cccnc1)C)C
• InChI: InChI=1S/C23H25N3O2/c1-17-8-9-18(2)22(12-17)28-19(3)23(27)26(15-20-6-4-10-24-13-20)16-21-7-5-11-25-14-21/h4-14,19H,15-16H2,1-3H3
• InChIKey: IXZFXNZSUHCYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N,N-bis(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N,N-bis(pyridin-3-ylmethyl)propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N,N-bis(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 17.2011
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3986542
• LogD (pH = 7.4): 3.541157
• Log P: 3.5431757
• 摩尔折射率: 109.7091 cm^3
• 极化性: 42.339825 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.12
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7