5-chloro-7-{3-[1-(dimethylamino)ethyl]phenyl}-1-benzofuran-2-carboxylic acid

• ChemBase编号: 343022
• 分子式: C19H18ClNO3
• 平均质量: 343.80412
• 单一同位素质量: 343.09752112
• SMILES: o1c2c(cc1C(=O)O)cc(cc2c1cc(C(N(C)C)C)ccc1)Cl
• Canonical SMILES: Clc1cc2cc(oc2c(c1)c1cccc(c1)C(N(C)C)C)C(=O)O
• InChI: InChI=1S/C19H18ClNO3/c1-11(21(2)3)12-5-4-6-13(7-12)16-10-15(20)8-14-9-17(19(22)23)24-18(14)16/h4-11H,1-3H3,(H,22,23)
• InChIKey: CUQLBFVDLBIUJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-7-{3-[1-(dimethylamino)ethyl]phenyl}-1-benzofuran-2-carboxylic acid
• IUPAC传统名: 5-chloro-7-{3-[1-(dimethylamino)ethyl]phenyl}-1-benzofuran-2-carboxylic acid
• 别名: 5-chloro-7-{3-[1-(dimethylamino)ethyl]phenyl}-1-benzofuran-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0974264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5869896
• LogD (pH = 7.4): 1.5843723
• Log P: 1.587851
• 摩尔折射率: 94.9353 cm^3
• 极化性: 38.758266 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: 4
• 质子供体: 1
• Log P: 4.84
• LOG S: -5.84
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4