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

• ChemBase编号: 650546
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)c1nc(ccc1)C)F
• Canonical SMILES: Cc1cccc(n1)C(=O)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C
• InChI: InChI=1S/C22H21FN4O2/c1-12-5-4-6-19(26-12)22(28)25-11-15-9-17-18(23)8-7-16(21(17)29-15)20-14(3)24-10-13(2)27-20/h4-8,10,15H,9,11H2,1-3H3,(H,25,28)
• InChIKey: VDJZWGNSJWOSCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.651111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0938735
• LogD (pH = 7.4): 2.093987
• Log P: 2.0939884
• 摩尔折射率: 105.4775 cm^3
• 极化性: 41.442493 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -6.09
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 4