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

• ChemBase编号: 337720
• 分子式: C17H27ClN2O3
• 平均质量: 342.86088
• 单一同位素质量: 342.17102041
• SMILES: c1(c(c(CN2CC(CN(C)C)COCC2)ccc1OC)Cl)OC
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCOCC(C1)CN(C)C
• InChI: InChI=1S/C17H27ClN2O3/c1-19(2)9-13-10-20(7-8-23-12-13)11-14-5-6-15(21-3)17(22-4)16(14)18/h5-6,13H,7-12H2,1-4H3
• InChIKey: IKZIDPYIDIUNGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6880888
• LogD (pH = 7.4): -0.15232603
• Log P: 2.0572746
• 摩尔折射率: 93.9829 cm^3
• 极化性: 36.85009 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.08
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 6