(3-{[1-(2-methylfuran-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 586368
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: c1(C(=O)N2CC(Cc3cc(CO)ccc3)CC2)c(occ1)C
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1ccoc1C
• InChI: InChI=1S/C18H21NO3/c1-13-17(6-8-22-13)18(21)19-7-5-15(11-19)9-14-3-2-4-16(10-14)12-20/h2-4,6,8,10,15,20H,5,7,9,11-12H2,1H3
• InChIKey: RIGTUEPMSIOEPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1928382
• LogD (pH = 7.4): 2.1928382
• Log P: 2.1928382
• 摩尔折射率: 86.1174 cm^3
• 极化性: 32.324112 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: 1.98
• LOG S: -3.07
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4