({4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine

• ChemBase编号: 519590
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: c1(c(c(c(cc1C)OC)C)C)CN1CC(CN(C)C)COCC1
• Canonical SMILES: COc1cc(C)c(c(c1C)C)CN1CCOCC(C1)CN(C)C
• InChI: InChI=1S/C19H32N2O2/c1-14-9-19(22-6)16(3)15(2)18(14)12-21-7-8-23-13-17(11-21)10-20(4)5/h9,17H,7-8,10-13H2,1-6H3
• InChIKey: SFCOAZGVHVEPIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine
• IUPAC传统名: ({4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine
• 别名: 1-[4-(4-methoxy-2,3,6-trimethylbenzyl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9629484
• LogD (pH = 7.4): 0.63288224
• Log P: 3.1511655
• 摩尔折射率: 97.8385 cm^3
• 极化性: 37.73831 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.6
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5