3-[5-({[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amino}methyl)thiophen-3-yl]prop-2-yn-1-ol

• ChemBase编号: 380376
• 分子式: C20H22FNO2S
• 平均质量: 359.4575832
• 单一同位素质量: 359.13552817
• SMILES: c1(scc(C#CCO)c1)CN(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: OCC#Cc1csc(c1)CN(Cc1ccc(cc1)F)CC1CCCO1
• InChI: InChI=1S/C20H22FNO2S/c21-18-7-5-16(6-8-18)12-22(13-19-4-2-10-24-19)14-20-11-17(15-25-20)3-1-9-23/h5-8,11,15,19,23H,2,4,9-10,12-14H2
• InChIKey: CEHGPQWPFGRKBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amino}methyl)thiophen-3-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-[5-({[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amino}methyl)thiophen-3-yl]prop-2-yn-1-ol
• 别名: 3-(5-{[(4-fluorobenzyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3262191
• LogD (pH = 7.4): 3.0931807
• Log P: 3.8197823
• 摩尔折射率: 97.0221 cm^3
• 极化性: 37.648 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.36
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8