N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide

• ChemBase编号: 320905
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: c1(c2c(cc(c1)F)CC(O2)CNC(=O)C1CCC1)c1nc(cnc1C)C
• Canonical SMILES: O=C(C1CCC1)NCC1Cc2c(O1)c(cc(c2)F)c1nc(C)cnc1C
• InChI: InChI=1S/C20H22FN3O2/c1-11-9-22-12(2)18(24-11)17-8-15(21)6-14-7-16(26-19(14)17)10-23-20(25)13-4-3-5-13/h6,8-9,13,16H,3-5,7,10H2,1-2H3,(H,23,25)
• InChIKey: SBHPTURMKARBEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.673245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1646147
• LogD (pH = 7.4): 2.1646307
• Log P: 2.164631
• 摩尔折射率: 94.7446 cm^3
• 极化性: 37.83211 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 2.76
• LOG S: -4.9
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4