2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-[2-(oxan-4-yl)ethyl]acetamide

• ChemBase编号: 577968
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)N(CCC1CCOCC1)C
• Canonical SMILES: CN(C(C(=O)N(CCC1CCOCC1)C)c1cccc(c1)C)C
• InChI: InChI=1S/C19H30N2O2/c1-15-6-5-7-17(14-15)18(20(2)3)19(22)21(4)11-8-16-9-12-23-13-10-16/h5-7,14,16,18H,8-13H2,1-4H3
• InChIKey: RJJBXVLDVTYYIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-[2-(oxan-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-[2-(oxan-4-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.653948
• LogD (pH = 7.4): 2.2468681
• Log P: 2.546815
• 摩尔折射率: 95.0589 cm^3
• 极化性: 36.88976 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.56
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6