6-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 762700
• 分子式: C16H17FN4O2
• 平均质量: 316.3301832
• 单一同位素质量: 316.13355402
• SMILES: c12c(c3nc(C(=O)N(C)C)cnc3)cc(cc1CC(O2)CN)F
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1cncc(n1)C(=O)N(C)C
• InChI: InChI=1S/C16H17FN4O2/c1-21(2)16(22)14-8-19-7-13(20-14)12-5-10(17)3-9-4-11(6-18)23-15(9)12/h3,5,7-8,11H,4,6,18H2,1-2H3
• InChIKey: BRVRRIALLDHYTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-N,N-dimethylpyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.422969
• LogD (pH = 7.4): -1.3376385
• Log P: 0.54252183
• 摩尔折射率: 82.6174 cm^3
• 极化性: 32.60611 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.54
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 3