7-methoxy-5-{4-[1-(morpholin-4-yl)ethyl]phenyl}-1-benzofuran-2-carboxylic acid

• ChemBase编号: 708978
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: o1c(cc2c1c(cc(c2)c1ccc(C(N2CCOCC2)C)cc1)OC)C(=O)O
• Canonical SMILES: COc1cc(cc2c1oc(c2)C(=O)O)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C22H23NO5/c1-14(23-7-9-27-10-8-23)15-3-5-16(6-4-15)17-11-18-13-20(22(24)25)28-21(18)19(12-17)26-2/h3-6,11-14H,7-10H2,1-2H3,(H,24,25)
• InChIKey: ORSUDBALUWRNBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-5-{4-[1-(morpholin-4-yl)ethyl]phenyl}-1-benzofuran-2-carboxylic acid
• IUPAC传统名: 7-methoxy-5-{4-[1-(morpholin-4-yl)ethyl]phenyl}-1-benzofuran-2-carboxylic acid
• 别名: 7-methoxy-5-[4-(1-morpholin-4-ylethyl)phenyl]-1-benzofuran-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1321757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6121706
• LogD (pH = 7.4): 0.42959806
• Log P: 0.6110726
• 摩尔折射率: 105.6682 cm^3
• 极化性: 43.050278 Å^3
• 极化表面积: 72.14 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: 3.13
• LOG S: -4.65
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 5