[(2-methoxyphenyl)methyl](oxan-4-ylmethyl)propylamine

• ChemBase编号: 854650
• 分子式: C17H27NO2
• 平均质量: 277.40178
• 单一同位素质量: 277.20417911
• SMILES: c1(CN(CC2CCOCC2)CCC)c(OC)cccc1
• Canonical SMILES: CCCN(Cc1ccccc1OC)CC1CCOCC1
• InChI: InChI=1S/C17H27NO2/c1-3-10-18(13-15-8-11-20-12-9-15)14-16-6-4-5-7-17(16)19-2/h4-7,15H,3,8-14H2,1-2H3
• InChIKey: RJWOREFRPYLSGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxyphenyl)methyl](oxan-4-ylmethyl)propylamine
• IUPAC传统名: [(2-methoxyphenyl)methyl](oxan-4-ylmethyl)propylamine
• 别名: (2-methoxybenzyl)propyl(tetrahydro-2H-pyran-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3516829
• LogD (pH = 7.4): 0.84781545
• Log P: 3.0580885
• 摩尔折射率: 83.63 cm^3
• 极化性: 32.760365 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -2.95
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 7