{5-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]furan-2-yl}methanol

• ChemBase编号: 425751
• 分子式: C14H21NO2
• 平均质量: 235.32204
• 单一同位素质量: 235.15722892
• SMILES: N1(Cc2oc(cc2)CO)C(C=CC1)CCCC
• Canonical SMILES: CCCCC1C=CCN1Cc1ccc(o1)CO
• InChI: InChI=1S/C14H21NO2/c1-2-3-5-12-6-4-9-15(12)10-13-7-8-14(11-16)17-13/h4,6-8,12,16H,2-3,5,9-11H2,1H3
• InChIKey: HLWLVACSEVUKQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]furan-2-yl}methanol
• IUPAC传统名: {5-[(2-butyl-2,5-dihydropyrrol-1-yl)methyl]furan-2-yl}methanol
• 别名: {5-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-2-furyl}methanol

理论计算性质

JChem

• Acid pKa: 13.725998
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.49025655
• LogD (pH = 7.4): 1.2734585
• Log P: 2.311466
• 摩尔折射率: 70.1794 cm^3
• 极化性: 26.774384 Å^3
• 极化表面积: 36.61 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: 2.57
• LOG S: -2.1
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 6