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

• ChemBase编号: 321439
• 分子式: C22H24FN5O2
• 平均质量: 409.4566632
• 单一同位素质量: 409.19140325
• SMILES: c12c(cc(c3nc(cnc3C)C)cc2F)CC(O1)CNC(=O)CCn1nc(cc1)C
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCC1Oc2c(C1)cc(cc2F)c1nc(C)cnc1C
• InChI: InChI=1S/C22H24FN5O2/c1-13-4-6-28(27-13)7-5-20(29)25-12-18-9-17-8-16(10-19(23)22(17)30-18)21-15(3)24-11-14(2)26-21/h4,6,8,10-11,18H,5,7,9,12H2,1-3H3,(H,25,29)
• InChIKey: VBICQUHCQATAIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.453965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.409979
• LogD (pH = 7.4): 1.4110699
• Log P: 1.4110838
• 摩尔折射率: 120.4376 cm^3
• 极化性: 43.043415 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -6.1
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6