[(2-fluoro-5-methoxyphenyl)methyl](methyl)(oxan-2-ylmethyl)amine

• ChemBase编号: 788926
• 分子式: C15H22FNO2
• 平均质量: 267.3390832
• 单一同位素质量: 267.16345717
• SMILES: c1(CN(CC2OCCCC2)C)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN(CC1CCCCO1)C)F
• InChI: InChI=1S/C15H22FNO2/c1-17(11-14-5-3-4-8-19-14)10-12-9-13(18-2)6-7-15(12)16/h6-7,9,14H,3-5,8,10-11H2,1-2H3
• InChIKey: NRNSFENJVMJVIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluoro-5-methoxyphenyl)methyl](methyl)(oxan-2-ylmethyl)amine
• IUPAC传统名: [(2-fluoro-5-methoxyphenyl)methyl](methyl)(oxan-2-ylmethyl)amine
• 别名: (2-fluoro-5-methoxybenzyl)methyl(tetrahydro-2H-pyran-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8807012
• LogD (pH = 7.4): 2.4684057
• Log P: 2.762831
• 摩尔折射率: 74.136 cm^3
• 极化性: 28.720734 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: 2.65
• LOG S: -2.4
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5