({4-[(3,5-dichloro-2-methoxyphenyl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine

• ChemBase编号: 756289
• 分子式: C16H24Cl2N2O2
• 平均质量: 347.27996
• 单一同位素质量: 346.12148338
• SMILES: c1(c(c(cc(c1)Cl)Cl)OC)CN1CC(CN(C)C)COCC1
• Canonical SMILES: COc1c(CN2CCOCC(C2)CN(C)C)cc(cc1Cl)Cl
• InChI: InChI=1S/C16H24Cl2N2O2/c1-19(2)8-12-9-20(4-5-22-11-12)10-13-6-14(17)7-15(18)16(13)21-3/h6-7,12H,4-5,8-11H2,1-3H3
• InChIKey: OAJHMRQAYSYZQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(3,5-dichloro-2-methoxyphenyl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine
• IUPAC传统名: ({4-[(3,5-dichloro-2-methoxyphenyl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine
• 别名: 1-[4-(3,5-dichloro-2-methoxybenzyl)-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): -0.7204627
• LogD (pH = 7.4): 0.6154984
• Log P: 2.8189905
• 摩尔折射率: 92.3245 cm^3
• 极化性: 36.199013 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: 3.45
• LOG S: -3.67
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5