N-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-methylthian-4-amine

• ChemBase编号: 513919
• 分子式: C14H19F2NOS
• 平均质量: 287.3685664
• 单一同位素质量: 287.11554167
• SMILES: c1(CN(C2CCSCC2)C)c(cc(cc1F)OC)F
• Canonical SMILES: COc1cc(F)c(c(c1)F)CN(C1CCSCC1)C
• InChI: InChI=1S/C14H19F2NOS/c1-17(10-3-5-19-6-4-10)9-12-13(15)7-11(18-2)8-14(12)16/h7-8,10H,3-6,9H2,1-2H3
• InChIKey: XRBRAPPLIVHFJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-methylthian-4-amine
• IUPAC传统名: N-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-methylthian-4-amine
• 别名: (2,6-difluoro-4-methoxybenzyl)methyl(tetrahydro-2H-thiopyran-4-yl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8240851
• LogD (pH = 7.4): 2.49274
• Log P: 2.8950355
• 摩尔折射率: 75.9498 cm^3
• 极化性: 28.93869 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.04
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4