1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 397816
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1oc2c(c1C)cccc2F)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H21FN4O2/c1-13-14-4-3-5-15(20)18(14)26-17(13)19(25)24-10-8-23(9-11-24)12-16-21-6-7-22(16)2/h3-7H,8-12H2,1-2H3
• InChIKey: YBOJVEIMWYJIHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-[(7-fluoro-3-methyl-1-benzofuran-2-yl)carbonyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1737849
• LogD (pH = 7.4): 1.7371292
• Log P: 1.7564512
• 摩尔折射率: 96.7472 cm^3
• 极化性: 37.15667 Å^3
• 极化表面积: 54.51 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.02
• 极化表面积: 54.51 Å^2