N-[(2,5-dimethylphenyl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 459377
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)NCc1c(ccc(c1)C)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1cc(C)ccc1C
• InChI: InChI=1S/C20H25N3O2/c1-15-5-6-16(2)18(12-15)14-22-20(24)19(17-4-3-7-21-13-17)23-8-10-25-11-9-23/h3-7,12-13,19H,8-11,14H2,1-2H3,(H,22,24)
• InChIKey: PFSMDRLFPIOYAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethylphenyl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(2,5-dimethylphenyl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-(2,5-dimethylbenzyl)-2-morpholin-4-yl-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.142211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2138472
• LogD (pH = 7.4): 2.334688
• Log P: 2.3364587
• 摩尔折射率: 98.7621 cm^3
• 极化性: 38.134575 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -1.83
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5