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

• ChemBase编号: 414340
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: c1(C(=O)N2CC(Cc3ccc(cc3)CO)CC2)c(oc(c1)C)C
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C19H23NO3/c1-13-9-18(14(2)23-13)19(22)20-8-7-17(11-20)10-15-3-5-16(12-21)6-4-15/h3-6,9,17,21H,7-8,10-12H2,1-2H3
• InChIKey: IVGHOQVXDZYPNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: (4-{[1-(2,5-dimethyl-3-furoyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3923995
• LogD (pH = 7.4): 2.3923995
• Log P: 2.3923995
• 摩尔折射率: 91.2671 cm^3
• 极化性: 34.088062 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.57
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4