3-chloro-N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase编号: 344772
• 分子式: C22H19ClFN3O2
• 平均质量: 411.8565632
• 单一同位素质量: 411.11498276
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)c1cc(Cl)ccc1)F
• Canonical SMILES: Clc1cccc(c1)C(=O)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C
• InChI: InChI=1S/C22H19ClFN3O2/c1-12-10-25-13(2)20(27-12)17-6-7-19(24)18-9-16(29-21(17)18)11-26-22(28)14-4-3-5-15(23)8-14/h3-8,10,16H,9,11H2,1-2H3,(H,26,28)
• InChIKey: HPJQCJSJLLPNSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 3-chloro-N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 3-chloro-N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.538392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.398467
• LogD (pH = 7.4): 3.398485
• Log P: 3.3984852
• 摩尔折射率: 108.2197 cm^3
• 极化性: 42.443436 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: 4.49
• LOG S: -6.86
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4