{7-[6-(azepan-1-yl)pyridazin-3-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 855123
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: c12c(c3nnc(N4CCCCCC4)cc3)cc(cc1CC(O2)CN)Cl
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)Cl)c1ccc(nn1)N1CCCCCC1
• InChI: InChI=1S/C19H23ClN4O/c20-14-9-13-10-15(12-21)25-19(13)16(11-14)17-5-6-18(23-22-17)24-7-3-1-2-4-8-24/h5-6,9,11,15H,1-4,7-8,10,12,21H2
• InChIKey: ICPANHZKDZUIPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {7-[6-(azepan-1-yl)pyridazin-3-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {7-[6-(azepan-1-yl)pyridazin-3-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: 1-[7-(6-azepan-1-ylpyridazin-3-yl)-5-chloro-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): 0.58716244
• LogD (pH = 7.4): 1.6751658
• Log P: 3.5553606
• 摩尔折射率: 102.2113 cm^3
• 极化性: 39.732456 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: 2.68
• LOG S: -3.1
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3