2-chloro-5-(5-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}furan-2-yl)benzoic acid

• ChemBase编号: 399214
• 分子式: C18H21ClN2O3
• 平均质量: 348.82394
• 单一同位素质量: 348.12407022
• SMILES: c1(cc(c2oc(cc2)CN2CC(CC2)N(C)C)ccc1Cl)C(=O)O
• Canonical SMILES: CN(C1CCN(C1)Cc1ccc(o1)c1ccc(c(c1)C(=O)O)Cl)C
• InChI: InChI=1S/C18H21ClN2O3/c1-20(2)13-7-8-21(10-13)11-14-4-6-17(24-14)12-3-5-16(19)15(9-12)18(22)23/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,22,23)
• InChIKey: FZMNGEKZBIFLDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-(5-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}furan-2-yl)benzoic acid
• IUPAC传统名: 2-chloro-5-(5-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}furan-2-yl)benzoic acid
• 别名: 2-chloro-5-(5-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}-2-furyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 2.8564706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14877483
• LogD (pH = 7.4): 0.034561675
• Log P: 0.031497832
• 摩尔折射率: 94.652 cm^3
• 极化性: 37.565395 Å^3
• 极化表面积: 56.92 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: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.88
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5