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

• ChemBase编号: 331883
• 分子式: C26H30FN3O2
• 平均质量: 435.5337032
• 单一同位素质量: 435.23220544
• SMILES: C12(C(=O)NCC3Oc4c(cc(c5nc(cnc5C)C)cc4F)C3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CC(Oc2c(c1)F)CNC(=O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C26H30FN3O2/c1-14-12-28-15(2)23(30-14)19-6-20-7-21(32-24(20)22(27)8-19)13-29-25(31)26-9-16-3-17(10-26)5-18(4-16)11-26/h6,8,12,16-18,21H,3-5,7,9-11,13H2,1-2H3,(H,29,31)
• InChIKey: JTDHOJBQNGKSBN-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}adamantane-1-carboxamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}adamantane-1-carboxamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-adamantanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.632456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5433538
• LogD (pH = 7.4): 3.5433877
• Log P: 3.5433881
• 摩尔折射率: 118.489 cm^3
• 极化性: 47.413326 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: -6.94
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4