[(5-{[3-(4-fluorophenoxy)azetidin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine

• ChemBase编号: 734404
• 分子式: C17H21FN2OS
• 平均质量: 320.4248432
• 单一同位素质量: 320.13586252
• SMILES: N1(Cc2scc(c2)CN(C)C)CC(C1)Oc1ccc(F)cc1
• Canonical SMILES: CN(Cc1csc(c1)CN1CC(C1)Oc1ccc(cc1)F)C
• InChI: InChI=1S/C17H21FN2OS/c1-19(2)8-13-7-17(22-12-13)11-20-9-16(10-20)21-15-5-3-14(18)4-6-15/h3-7,12,16H,8-11H2,1-2H3
• InChIKey: ACCRQDCSWVEUJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[3-(4-fluorophenoxy)azetidin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{[3-(4-fluorophenoxy)azetidin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• 别名: 1-(5-{[3-(4-fluorophenoxy)azetidin-1-yl]methyl}-3-thienyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.23134
• LogD (pH = 7.4): 2.448161
• Log P: 3.4439144
• 摩尔折射率: 88.5031 cm^3
• 极化性: 34.115005 Å^3
• 极化表面积: 15.71 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: 0
• Log P: 2.67
• LOG S: -2.81
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6