N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(oxan-4-yl)ethyl]benzamide

• ChemBase编号: 701417
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: C(=O)(c1cc(OCC(=C)C)ccc1)N(CCC1CCOCC1)C
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C19H27NO3/c1-15(2)14-23-18-6-4-5-17(13-18)19(21)20(3)10-7-16-8-11-22-12-9-16/h4-6,13,16H,1,7-12,14H2,2-3H3
• InChIKey: VVXNFAPWJOTVNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(oxan-4-yl)ethyl]benzamide
• IUPAC传统名: N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(oxan-4-yl)ethyl]benzamide
• 别名: N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8765798
• LogD (pH = 7.4): 2.8765798
• Log P: 2.8765798
• 摩尔折射率: 92.8092 cm^3
• 极化性: 35.65434 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.89
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7