{7-[5-(pyrrolidin-1-yl)pyridazin-3-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 576829
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c12c(c3cc(N4CCCC4)cnn3)cccc2CC(O1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1nncc(c1)N1CCCC1
• InChI: InChI=1S/C17H20N4O/c18-10-14-8-12-4-3-5-15(17(12)22-14)16-9-13(11-19-20-16)21-6-1-2-7-21/h3-5,9,11,14H,1-2,6-8,10,18H2
• InChIKey: MAUCJYRIMDSVRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {7-[5-(pyrrolidin-1-yl)pyridazin-3-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {7-[5-(pyrrolidin-1-yl)pyridazin-3-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: 1-[7-(5-pyrrolidin-1-ylpyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6534628
• LogD (pH = 7.4): -0.4147918
• Log P: 1.467721
• 摩尔折射率: 87.891 cm^3
• 极化性: 34.206078 Å^3
• 极化表面积: 64.27 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: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -0.79
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3