{7-chloro-5-[2-(piperazin-1-yl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 673350
• 分子式: C19H22ClN3O
• 平均质量: 343.85048
• 单一同位素质量: 343.14514002
• SMILES: c12c(cc(c3c(N4CCNCC4)cccc3)cc2Cl)CC(O1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(Cl)cc(c2)c1ccccc1N1CCNCC1
• InChI: InChI=1S/C19H22ClN3O/c20-17-11-13(9-14-10-15(12-21)24-19(14)17)16-3-1-2-4-18(16)23-7-5-22-6-8-23/h1-4,9,11,15,22H,5-8,10,12,21H2
• InChIKey: QTSVSBNKEZUYJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {7-chloro-5-[2-(piperazin-1-yl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {7-chloro-5-[2-(piperazin-1-yl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: 1-[7-chloro-5-(2-piperazin-1-ylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0226402
• LogD (pH = 7.4): -0.4119557
• Log P: 2.9416318
• 摩尔折射率: 98.5758 cm^3
• 极化性: 39.393238 Å^3
• 极化表面积: 50.52 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: 3
• 质子供体: 2
• Log P: 2.14
• LOG S: -2.53
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3