2-[(2,2-dimethyloxan-4-yl)(ethyl)amino]-N-[(4-acetamidophenyl)methyl]acetamide

• ChemBase编号: 400444
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N(C1CC(OCC1)(C)C)(CC(=O)NCc1ccc(NC(=O)C)cc1)CC
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)CC(=O)NCc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C20H31N3O3/c1-5-23(18-10-11-26-20(3,4)12-18)14-19(25)21-13-16-6-8-17(9-7-16)22-15(2)24/h6-9,18H,5,10-14H2,1-4H3,(H,21,25)(H,22,24)
• InChIKey: YPCCWXGGXXOELT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,2-dimethyloxan-4-yl)(ethyl)amino]-N-[(4-acetamidophenyl)methyl]acetamide
• IUPAC传统名: 2-[(2,2-dimethyloxan-4-yl)(ethyl)amino]-N-[(4-acetamidophenyl)methyl]acetamide
• 别名: N-[4-(acetylamino)benzyl]-2-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)(ethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 14.322166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8434805
• LogD (pH = 7.4): -0.0990727
• Log P: 1.0622154
• 摩尔折射率: 104.5483 cm^3
• 极化性: 40.00156 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.44
• LOG S: -3.07
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7