3-chloro-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-fluorobenzamide

• ChemBase编号: 387831
• 分子式: C22H19ClFN3O2
• 平均质量: 411.8565632
• 单一同位素质量: 411.11498276
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)c2cc(c(cc2)F)Cl)cc1
• Canonical SMILES: Cc1cnc(c(n1)c1ccc2c(c1)CC(O2)CNC(=O)c1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C22H19ClFN3O2/c1-12-10-25-13(2)21(27-12)14-4-6-20-16(7-14)8-17(29-20)11-26-22(28)15-3-5-19(24)18(23)9-15/h3-7,9-10,17H,8,11H2,1-2H3,(H,26,28)
• InChIKey: KNJFWDLDIXKSOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-fluorobenzamide
• IUPAC传统名: 3-chloro-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-fluorobenzamide
• 别名: 3-chloro-N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.377366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3984513
• LogD (pH = 7.4): 3.3984847
• Log P: 3.3984852
• 摩尔折射率: 108.2197 cm^3
• 极化性: 42.4654 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: 4.5
• LOG S: -7.26
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4