({4-[(3-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine

• ChemBase编号: 654023
• 分子式: C15H22ClFN2O
• 平均质量: 300.7993832
• 单一同位素质量: 300.14046923
• SMILES: N1(CC(CN(C)C)COCC1)Cc1cc(cc(c1)F)Cl
• Canonical SMILES: CN(CC1COCCN(C1)Cc1cc(F)cc(c1)Cl)C
• InChI: InChI=1S/C15H22ClFN2O/c1-18(2)8-13-10-19(3-4-20-11-13)9-12-5-14(16)7-15(17)6-12/h5-7,13H,3-4,8-11H2,1-2H3
• InChIKey: GVKUVNWSVMHCQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(3-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine
• IUPAC传统名: ({4-[(3-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine
• 别名: 1-[4-(3-chloro-5-fluorobenzyl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2129749
• LogD (pH = 7.4): 0.30633992
• Log P: 2.515319
• 摩尔折射率: 81.2729 cm^3
• 极化性: 31.44998 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.52
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4