N-(3,4-dimethylphenyl)-2-{[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]amino}acetamide

• ChemBase编号: 336475
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(c2ncccc2)CNCC(=O)Nc2cc(c(cc2)C)C)CCOCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)CNCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C21H28N4O2/c1-16-6-7-18(13-17(16)2)24-21(26)15-22-14-20(19-5-3-4-8-23-19)25-9-11-27-12-10-25/h3-8,13,20,22H,9-12,14-15H2,1-2H3,(H,24,26)
• InChIKey: CNMNFHMOMCTMOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-2-{[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]amino}acetamide
• IUPAC传统名: N-(3,4-dimethylphenyl)-2-{[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]amino}acetamide
• 别名: N-(3,4-dimethylphenyl)-2-[(2-morpholin-4-yl-2-pyridin-2-ylethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 13.827252
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.036832977
• LogD (pH = 7.4): 1.6934127
• Log P: 2.3466225
• 摩尔折射率: 107.9101 cm^3
• 极化性: 41.496513 Å^3
• 极化表面积: 66.49 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: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -2.27
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7