N-[2-(4-chloro-2-methylphenoxy)ethyl]-N-methyloxan-4-amine

• ChemBase编号: 862498
• 分子式: C15H22ClNO2
• 平均质量: 283.79368
• 单一同位素质量: 283.13390663
• SMILES: c1(c(ccc(c1)Cl)OCCN(C1CCOCC1)C)C
• Canonical SMILES: CN(C1CCOCC1)CCOc1ccc(cc1C)Cl
• InChI: InChI=1S/C15H22ClNO2/c1-12-11-13(16)3-4-15(12)19-10-7-17(2)14-5-8-18-9-6-14/h3-4,11,14H,5-10H2,1-2H3
• InChIKey: FJIALDGGKGULMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-2-methylphenoxy)ethyl]-N-methyloxan-4-amine
• IUPAC传统名: N-[2-(4-chloro-2-methylphenoxy)ethyl]-N-methyloxan-4-amine
• 别名: N-[2-(4-chloro-2-methylphenoxy)ethyl]-N-methyltetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4462635
• LogD (pH = 7.4): 0.90971166
• Log P: 2.9128711
• 摩尔折射率: 78.8618 cm^3
• 极化性: 30.849121 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -2.28
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5