4-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane

• ChemBase编号: 608409
• 分子式: C17H24ClFN2O2
• 平均质量: 342.8360632
• 单一同位素质量: 342.15103392
• SMILES: N1(Cc2c(cc(cc2)F)Cl)CC(OCCC1)CN1CCOCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C17H24ClFN2O2/c18-17-10-15(19)3-2-14(17)11-21-4-1-7-23-16(13-21)12-20-5-8-22-9-6-20/h2-3,10,16H,1,4-9,11-13H2
• InChIKey: ZZKQEWWRTQMCKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• 别名: 4-(2-chloro-4-fluorobenzyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25027925
• LogD (pH = 7.4): 2.0350838
• Log P: 2.3627596
• 摩尔折射率: 90.3256 cm^3
• 极化性: 35.12352 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.64
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4