4-[5-({[3-(4-fluorophenoxy)propyl](methyl)amino}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol

• ChemBase编号: 456384
• 分子式: C20H24FNO2S
• 平均质量: 361.4734632
• 单一同位素质量: 361.15117823
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN(CCCOc1ccc(F)cc1)C
• Canonical SMILES: CN(Cc1ccc(s1)C#CC(O)(C)C)CCCOc1ccc(cc1)F
• InChI: InChI=1S/C20H24FNO2S/c1-20(2,23)12-11-18-9-10-19(25-18)15-22(3)13-4-14-24-17-7-5-16(21)6-8-17/h5-10,23H,4,13-15H2,1-3H3
• InChIKey: PLQIDSYIYOGQSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({[3-(4-fluorophenoxy)propyl](methyl)amino}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-[5-({[3-(4-fluorophenoxy)propyl](methyl)amino}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[[3-(4-fluorophenoxy)propyl](methyl)amino]methyl}-2-thienyl)-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.649413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2578056
• LogD (pH = 7.4): 2.9894211
• Log P: 4.2103205
• 摩尔折射率: 98.4135 cm^3
• 极化性: 38.368572 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.11
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 9