2-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]quinoline-4-carboxylic acid

• ChemBase编号: 712958
• 分子式: C19H15FN2O3
• 平均质量: 338.3324032
• 单一同位素质量: 338.10667057
• SMILES: c1(cc(nc2c1cccc2)c1cc2c(OC(C2)CN)c(c1)F)C(=O)O
• Canonical SMILES: NCC1Cc2c(O1)c(F)cc(c2)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C19H15FN2O3/c20-15-7-10(5-11-6-12(9-21)25-18(11)15)17-8-14(19(23)24)13-3-1-2-4-16(13)22-17/h1-5,7-8,12H,6,9,21H2,(H,23,24)
• InChIKey: OVBSSXHIRNOZLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]quinoline-4-carboxylic acid
• IUPAC传统名: 2-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]quinoline-4-carboxylic acid
• 别名: 2-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]quinoline-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.562833
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8426127
• LogD (pH = 7.4): 0.8416996
• Log P: 0.8453006
• 摩尔折射率: 89.6089 cm^3
• 极化性: 36.787857 Å^3
• 极化表面积: 85.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.99
• 极化表面积: 85.44 Å^2
• 可自由旋转的化学键: 3