methyl[2-(2-methylphenoxy)ethyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 510604
• 分子式: C15H23NO2
• 平均质量: 249.34862
• 单一同位素质量: 249.17287898
• SMILES: O1C(CN(CCOc2c(C)cccc2)C)CCC1
• Canonical SMILES: CN(CC1CCCO1)CCOc1ccccc1C
• InChI: InChI=1S/C15H23NO2/c1-13-6-3-4-8-15(13)18-11-9-16(2)12-14-7-5-10-17-14/h3-4,6,8,14H,5,7,9-12H2,1-2H3
• InChIKey: XPQYPDFXIRJEEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(2-methylphenoxy)ethyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: methyl[2-(2-methylphenoxy)ethyl](oxolan-2-ylmethyl)amine
• 别名: N-methyl-2-(2-methylphenoxy)-N-(tetrahydro-2-furanylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.07110839
• LogD (pH = 7.4): 1.6872649
• Log P: 2.7662294
• 摩尔折射率: 73.8362 cm^3
• 极化性: 28.997917 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -2.94
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 6