2-fluoro-6-{[(furan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}phenol

• ChemBase编号: 381252
• 分子式: C17H16FNO2S
• 平均质量: 317.3778432
• 单一同位素质量: 317.08857798
• SMILES: c1(c(c(F)ccc1)O)CN(Cc1cscc1)Cc1occc1
• Canonical SMILES: Oc1c(cccc1F)CN(Cc1ccsc1)Cc1ccco1
• InChI: InChI=1S/C17H16FNO2S/c18-16-5-1-3-14(17(16)20)10-19(9-13-6-8-22-12-13)11-15-4-2-7-21-15/h1-8,12,20H,9-11H2
• InChIKey: XINWACPKBJHBHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-{[(furan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}phenol
• IUPAC传统名: 2-fluoro-6-{[(furan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}phenol
• 别名: 2-fluoro-6-{[(2-furylmethyl)(3-thienylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.1720395
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.82288
• LogD (pH = 7.4): 3.2473493
• Log P: 3.2666981
• 摩尔折射率: 85.5199 cm^3
• 极化性: 32.352585 Å^3
• 极化表面积: 36.61 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: 1
• Log P: 3.76
• LOG S: -3.13
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 6