N-[(5-fluoro-1H-indol-2-yl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 448685
• 分子式: C20H17FN2O2
• 平均质量: 336.3595832
• 单一同位素质量: 336.12740601
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NCc1[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)NCc1[nH]c2c(c1)cc(cc2)F
• InChI: InChI=1S/C20H17FN2O2/c1-11-3-6-18-16(7-11)12(2)19(25-18)20(24)22-10-15-9-13-8-14(21)4-5-17(13)23-15/h3-9,23H,10H2,1-2H3,(H,22,24)
• InChIKey: WTAJCQWSRNMBKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.040802
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 4.039468
• LogD (pH = 7.4): 4.039468
• Log P: 4.039468
• 摩尔折射率: 94.6271 cm^3
• 极化性: 37.361217 Å^3
• 极化表面积: 58.03 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: 2
• 质子供体: 2
• Log P: 4.35
• LOG S: -6.28
• 极化表面积: 58.03 Å^2
• 可自由旋转的化学键: 3