[(2-fluoro-3-methoxyphenyl)methyl](methyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 712437
• 分子式: C14H16FNOS
• 平均质量: 265.3463432
• 单一同位素质量: 265.09366336
• SMILES: c1(c(c(OC)ccc1)F)CN(Cc1cscc1)C
• Canonical SMILES: COc1cccc(c1F)CN(Cc1cscc1)C
• InChI: InChI=1S/C14H16FNOS/c1-16(8-11-6-7-18-10-11)9-12-4-3-5-13(17-2)14(12)15/h3-7,10H,8-9H2,1-2H3
• InChIKey: CDNBLHJGLYRFAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluoro-3-methoxyphenyl)methyl](methyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(2-fluoro-3-methoxyphenyl)methyl](methyl)(thiophen-3-ylmethyl)amine
• 别名: (2-fluoro-3-methoxybenzyl)methyl(3-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7030646
• LogD (pH = 7.4): 3.1923318
• Log P: 3.4045882
• 摩尔折射率: 72.9987 cm^3
• 极化性: 27.792366 Å^3
• 极化表面积: 12.47 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: 2
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.02
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 5