{5-fluoro-7-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 395983
• 分子式: C17H16FN5O
• 平均质量: 325.3402432
• 单一同位素质量: 325.13388838
• SMILES: c12c(c3nnc(c4n(ccn4)C)cc3)cc(cc1CC(O2)CN)F
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C17H16FN5O/c1-23-5-4-20-17(23)15-3-2-14(21-22-15)13-8-11(18)6-10-7-12(9-19)24-16(10)13/h2-6,8,12H,7,9,19H2,1H3
• InChIKey: LPZKWEWOYNNCEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-fluoro-7-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {5-fluoro-7-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({5-fluoro-7-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3543272
• LogD (pH = 7.4): -0.2677679
• Log P: 1.6124082
• 摩尔折射率: 98.7189 cm^3
• 极化性: 34.923016 Å^3
• 极化表面积: 78.85 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: -0.04
• LOG S: -1.84
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 3