2-(dimethylamino)-N-ethyl-2-(3-methylphenyl)-N-(oxan-4-ylmethyl)acetamide

• ChemBase编号: 476527
• 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(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)C(c1cccc(c1)C)N(C)C)CC1CCOCC1
• InChI: InChI=1S/C19H30N2O2/c1-5-21(14-16-9-11-23-12-10-16)19(22)18(20(3)4)17-8-6-7-15(2)13-17/h6-8,13,16,18H,5,9-12,14H2,1-4H3
• InChIKey: LFOOFMZGVPFYOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.64456123
• LogD (pH = 7.4): 2.2372787
• Log P: 2.5370078
• 摩尔折射率: 95.1295 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: 2.72
• LOG S: -3.85
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6