N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-methyl-1-benzofuran-5-carboxamide

• ChemBase编号: 412804
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: C(c1c(F)cccc1)(N1CCCC1)CNC(=O)c1cc2cc(oc2cc1)C
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C22H23FN2O2/c1-15-12-17-13-16(8-9-21(17)27-15)22(26)24-14-20(25-10-4-5-11-25)18-6-2-3-7-19(18)23/h2-3,6-9,12-13,20H,4-5,10-11,14H2,1H3,(H,24,26)
• InChIKey: JJMQMEJBXBZSRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-methyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-methyl-1-benzofuran-5-carboxamide
• 别名: N-[2-(2-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]-2-methyl-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.806043
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.792442
• LogD (pH = 7.4): 3.4185789
• Log P: 3.757631
• 摩尔折射率: 104.0832 cm^3
• 极化性: 40.38669 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.83
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5