N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-[3-(oxolan-2-yl)propyl]benzamide

• ChemBase编号: 361405
• 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(CCCC1OCCC1)C
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N(CCCC1CCCO1)C
• InChI: InChI=1S/C19H27NO3/c1-15(2)14-23-18-8-4-7-16(13-18)19(21)20(3)11-5-9-17-10-6-12-22-17/h4,7-8,13,17H,1,5-6,9-12,14H2,2-3H3
• InChIKey: URAVQOBZXPCGBY-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-[3-(oxolan-2-yl)propyl]benzamide
• IUPAC传统名: N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-[3-(oxolan-2-yl)propyl]benzamide
• 别名: N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-[3-(tetrahydrofuran-2-yl)propyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0840893
• LogD (pH = 7.4): 3.0840895
• Log P: 3.0840895
• 摩尔折射率: 92.6024 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.97
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8