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

• ChemBase编号: 607125
• 分子式: C19H23NO5
• 平均质量: 345.38962
• 单一同位素质量: 345.15762284
• SMILES: c1(oc(cc1)COc1ccc(CN2CC(OCC2)CC)cc1)C(=O)O
• Canonical SMILES: CCC1OCCN(C1)Cc1ccc(cc1)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C19H23NO5/c1-2-15-12-20(9-10-23-15)11-14-3-5-16(6-4-14)24-13-17-7-8-18(25-17)19(21)22/h3-8,15H,2,9-13H2,1H3,(H,21,22)
• InChIKey: KRJLNELASSYPQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1123288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11977286
• LogD (pH = 7.4): -0.20291823
• Log P: 0.12189426
• 摩尔折射率: 93.2184 cm^3
• 极化性: 36.034863 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: 2.19
• LOG S: -3.59
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 7