4-[2-(4-methylphenoxymethyl)furan-3-carbonyl]morpholine-2-carboxylic acid

• ChemBase编号: 789983
• 分子式: C18H19NO6
• 平均质量: 345.34656
• 单一同位素质量: 345.12123733
• SMILES: c1(C(=O)N2CC(C(=O)O)OCC2)c(occ1)COc1ccc(cc1)C
• Canonical SMILES: OC(=O)C1OCCN(C1)C(=O)c1ccoc1COc1ccc(cc1)C
• InChI: InChI=1S/C18H19NO6/c1-12-2-4-13(5-3-12)25-11-16-14(6-8-23-16)17(20)19-7-9-24-15(10-19)18(21)22/h2-6,8,15H,7,9-11H2,1H3,(H,21,22)
• InChIKey: JJDDKBATLNFBMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-methylphenoxymethyl)furan-3-carbonyl]morpholine-2-carboxylic acid
• IUPAC传统名: 4-[2-(4-methylphenoxymethyl)furan-3-carbonyl]morpholine-2-carboxylic acid
• 别名: 4-{2-[(4-methylphenoxy)methyl]-3-furoyl}-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4426441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16359718
• LogD (pH = 7.4): -1.5085889
• Log P: 1.8831472
• 摩尔折射率: 88.3421 cm^3
• 极化性: 33.68846 Å^3
• 极化表面积: 89.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.94
• 极化表面积: 89.21 Å^2
• 可自由旋转的化学键: 5