6-[({[5-(2-chlorophenyl)furan-2-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol

• ChemBase编号: 856240
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: c1(oc(cc1)CNCC1(O)CNCCOC1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1ccc(o1)CNCC1(O)CNCCOC1
• InChI: InChI=1S/C17H21ClN2O3/c18-15-4-2-1-3-14(15)16-6-5-13(23-16)9-20-11-17(21)10-19-7-8-22-12-17/h1-6,19-21H,7-12H2
• InChIKey: LLQAVAXYXPTQTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({[5-(2-chlorophenyl)furan-2-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 6-[({[5-(2-chlorophenyl)furan-2-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol
• 别名: 6-[({[5-(2-chlorophenyl)-2-furyl]methyl}amino)methyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.300934
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.848037
• LogD (pH = 7.4): -0.44317195
• Log P: 1.4736423
• 摩尔折射率: 89.1664 cm^3
• 极化性: 36.54354 Å^3
• 极化表面积: 66.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.95
• LOG S: -1.78
• 极化表面积: 66.66 Å^2
• 可自由旋转的化学键: 5