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

• ChemBase编号: 793957
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C(=O)(NCC1CN(CC1)C)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCC1CCN(C1)C
• InChI: InChI=1S/C17H24N2O2/c1-13(2)12-21-16-6-4-5-15(9-16)17(20)18-10-14-7-8-19(3)11-14/h4-6,9,14H,1,7-8,10-12H2,2-3H3,(H,18,20)
• InChIKey: BUUIUWLXCIMNNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methylprop-2-en-1-yl)oxy]-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 3-[(2-methylprop-2-en-1-yl)oxy]-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
• 别名: 3-[(2-methylprop-2-en-1-yl)oxy]-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.596162
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2629142
• LogD (pH = 7.4): 0.3200974
• Log P: 1.9488969
• 摩尔折射率: 85.5103 cm^3
• 极化性: 32.80824 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.29
• LOG S: -3.26
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6