1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-3-(propoxymethyl)pyrrolidine

• ChemBase编号: 553249
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: N1(C(=O)c2ccc(OCC(=C)C)cc2)CC(CC1)COCCC
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)c1ccc(cc1)OCC(=C)C
• InChI: InChI=1S/C19H27NO3/c1-4-11-22-14-16-9-10-20(12-16)19(21)17-5-7-18(8-6-17)23-13-15(2)3/h5-8,16H,2,4,9-14H2,1,3H3
• InChIKey: ZZQMWLIRVDBVSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-3-(propoxymethyl)pyrrolidine
• IUPAC传统名: 1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-3-(propoxymethyl)pyrrolidine
• 别名: 1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-3-(propoxymethyl)pyrrolidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.986283
• LogD (pH = 7.4): 2.9862833
• Log P: 2.9862833
• 摩尔折射率: 92.704 cm^3
• 极化性: 35.65369 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: 2.8
• LOG S: -3.91
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8