2-(dimethylamino)-2-(3-methylphenyl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 655059
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(N2CCOCC2)c(CNC(=O)C(c2cc(ccc2)C)N(C)C)cccn1
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCc1cccnc1N1CCOCC1)C
• InChI: InChI=1S/C21H28N4O2/c1-16-6-4-7-17(14-16)19(24(2)3)21(26)23-15-18-8-5-9-22-20(18)25-10-12-27-13-11-25/h4-9,14,19H,10-13,15H2,1-3H3,(H,23,26)
• InChIKey: FTCJFPFVOOBWKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.190923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0037294633
• LogD (pH = 7.4): 2.2221773
• Log P: 2.5255387
• 摩尔折射率: 108.463 cm^3
• 极化性: 41.191643 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.64
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5