{5-fluoro-7-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 648495
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: c12c(c3nc(C(=O)N4CCOCC4)cnc3)cc(cc1CC(O2)CN)F
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1cncc(n1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H19FN4O3/c19-12-5-11-6-13(8-20)26-17(11)14(7-12)15-9-21-10-16(22-15)18(24)23-1-3-25-4-2-23/h5,7,9-10,13H,1-4,6,8,20H2
• InChIKey: WQASUIGVMPDGTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-fluoro-7-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {5-fluoro-7-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({5-fluoro-7-[6-(morpholin-4-ylcarbonyl)pyrazin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6414695
• LogD (pH = 7.4): -1.556139
• Log P: 0.3240214
• 摩尔折射率: 91.6919 cm^3
• 极化性: 36.275814 Å^3
• 极化表面积: 90.57 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: 6
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.39
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 3