dimethyl({3-[2-(morpholin-4-ylmethyl)phenoxy]propyl})amine

• ChemBase编号: 766082
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: c1(CN2CCOCC2)c(OCCCN(C)C)cccc1
• Canonical SMILES: CN(CCCOc1ccccc1CN1CCOCC1)C
• InChI: InChI=1S/C16H26N2O2/c1-17(2)8-5-11-20-16-7-4-3-6-15(16)14-18-9-12-19-13-10-18/h3-4,6-7H,5,8-14H2,1-2H3
• InChIKey: HXFDWACKGPLZEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({3-[2-(morpholin-4-ylmethyl)phenoxy]propyl})amine
• IUPAC传统名: dimethyl({3-[2-(morpholin-4-ylmethyl)phenoxy]propyl})amine
• 别名: N,N-dimethyl-3-[2-(morpholin-4-ylmethyl)phenoxy]propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6353385
• LogD (pH = 7.4): -0.27650315
• Log P: 1.6170751
• 摩尔折射率: 83.0229 cm^3
• 极化性: 32.43971 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.09
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7