4-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

• ChemBase编号: 754458
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(CCNC(=O)c2ccc(OCC(=C)C)cc2)CCC1)C
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C18H26N2O2/c1-14(2)13-22-17-8-6-15(7-9-17)18(21)19-11-10-16-5-4-12-20(16)3/h6-9,16H,1,4-5,10-13H2,2-3H3,(H,19,21)
• InChIKey: AMYNNDAZHLGDOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
• IUPAC传统名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
• 别名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.061517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9289847
• LogD (pH = 7.4): 0.47510016
• Log P: 2.408671
• 摩尔折射率: 90.0367 cm^3
• 极化性: 34.65101 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.48
• LOG S: -4.38
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7