5-{4-[(3-methoxypyrrolidin-1-yl)methyl]phenoxymethyl}furan-2-carboxylic acid

• ChemBase编号: 653483
• 分子式: C18H21NO5
• 平均质量: 331.36304
• 单一同位素质量: 331.14197278
• SMILES: c1(oc(cc1)COc1ccc(CN2CC(CC2)OC)cc1)C(=O)O
• Canonical SMILES: COC1CCN(C1)Cc1ccc(cc1)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C18H21NO5/c1-22-15-8-9-19(11-15)10-13-2-4-14(5-3-13)23-12-16-6-7-17(24-16)18(20)21/h2-7,15H,8-12H2,1H3,(H,20,21)
• InChIKey: PIYKHFNCEJFOFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3-methoxypyrrolidin-1-yl)methyl]phenoxymethyl}furan-2-carboxylic acid
• IUPAC传统名: 5-{4-[(3-methoxypyrrolidin-1-yl)methyl]phenoxymethyl}furan-2-carboxylic acid
• 别名: 5-({4-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}methyl)-2-furoic acid

理论计算性质

JChem

• Acid pKa: 3.1123652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7113076
• LogD (pH = 7.4): -0.7343554
• Log P: -0.7110021
• 摩尔折射率: 88.8112 cm^3
• 极化性: 34.19987 Å^3
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.73
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 7