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

• ChemBase编号: 789885
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: c1(CN2CC(CN(C)C)COCC2)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCOCC(C1)CN(C)C)OC
• InChI: InChI=1S/C17H28N2O3/c1-18(2)10-14-11-19(8-9-22-13-14)12-15-16(20-3)6-5-7-17(15)21-4/h5-7,14H,8-13H2,1-4H3
• InChIKey: XVHOOKDLKWQPBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.15

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6080773
• LogD (pH = 7.4): -0.77344096
• Log P: 1.45323
• 摩尔折射率: 89.1781 cm^3
• 极化性: 34.94976 Å^3
• 极化表面积: 34.17 Å^2