[4-({1-[(5-ethylfuran-2-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 326888
• 分子式: C19H25NO2
• 平均质量: 299.4073
• 单一同位素质量: 299.18852905
• SMILES: N1(Cc2oc(cc2)CC)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(C1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C19H25NO2/c1-2-18-7-8-19(22-18)13-20-10-9-17(12-20)11-15-3-5-16(14-21)6-4-15/h3-8,17,21H,2,9-14H2,1H3
• InChIKey: WCTOEOAEQILLOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[(5-ethylfuran-2-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[(5-ethylfuran-2-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: [4-({1-[(5-ethyl-2-furyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.051079
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.020351345
• LogD (pH = 7.4): 1.4535162
• Log P: 3.2787662
• 摩尔折射率: 90.1898 cm^3
• 极化性: 34.62313 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: 3.19
• LOG S: -3.1
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 6