({4-[(2-fluoro-5-methylphenyl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine

• ChemBase编号: 354572
• 分子式: C16H25FN2O
• 平均质量: 280.3809032
• 单一同位素质量: 280.19509165
• SMILES: c1(CN2CC(CN(C)C)COCC2)c(ccc(c1)C)F
• Canonical SMILES: CN(CC1COCCN(C1)Cc1cc(C)ccc1F)C
• InChI: InChI=1S/C16H25FN2O/c1-13-4-5-16(17)15(8-13)11-19-6-7-20-12-14(10-19)9-18(2)3/h4-5,8,14H,6-7,9-12H2,1-3H3
• InChIKey: XSJLMOBHDPNQIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(2-fluoro-5-methylphenyl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine
• IUPAC传统名: ({4-[(2-fluoro-5-methylphenyl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine
• 别名: 1-[4-(2-fluoro-5-methylbenzyl)-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): -1.8258015
• LogD (pH = 7.4): 0.18035813
• Log P: 2.4246957
• 摩尔折射率: 81.5093 cm^3
• 极化性: 31.327452 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: 2.8
• LOG S: -2.63
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4