5-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(2-fluorophenyl)furan-2-carboxamide

• ChemBase编号: 485858
• 分子式: C20H17FN2O3
• 平均质量: 352.3589832
• 单一同位素质量: 352.12232063
• SMILES: c1(oc(C(=O)Nc2c(F)cccc2)cc1)c1c2OC(Cc2ccc1)CN
• Canonical SMILES: NCC1Oc2c(C1)cccc2c1ccc(o1)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C20H17FN2O3/c21-15-6-1-2-7-16(15)23-20(24)18-9-8-17(26-18)14-5-3-4-12-10-13(11-22)25-19(12)14/h1-9,13H,10-11,22H2,(H,23,24)
• InChIKey: ZJPXOXKHNOGJGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(2-fluorophenyl)furan-2-carboxamide
• IUPAC传统名: 5-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(2-fluorophenyl)furan-2-carboxamide
• 别名: 5-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(2-fluorophenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 10.170391
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.01538251
• LogD (pH = 7.4): 1.1030422
• Log P: 2.6696627
• 摩尔折射率: 96.6053 cm^3
• 极化性: 37.336254 Å^3
• 极化表面积: 77.49 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: 2
• Log P: 2.86
• LOG S: -4.21
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 4