3-(5-{[3-(4-methylphenoxy)azetidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 709851
• 分子式: C18H19NO2S
• 平均质量: 313.41396
• 单一同位素质量: 313.11364985
• SMILES: N1(Cc2scc(C#CCO)c2)CC(C1)Oc1ccc(cc1)C
• Canonical SMILES: OCC#Cc1csc(c1)CN1CC(C1)Oc1ccc(cc1)C
• InChI: InChI=1S/C18H19NO2S/c1-14-4-6-16(7-5-14)21-17-10-19(11-17)12-18-9-15(13-22-18)3-2-8-20/h4-7,9,13,17,20H,8,10-12H2,1H3
• InChIKey: VETSQHWKQJOZIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[3-(4-methylphenoxy)azetidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[3-(4-methylphenoxy)azetidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[3-(4-methylphenoxy)azetidin-1-yl]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): 2.4590037
• LogD (pH = 7.4): 3.5174375
• Log P: 3.5797312
• 摩尔折射率: 87.233 cm^3
• 极化性: 34.208256 Å^3
• 极化表面积: 32.7 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: 3.15
• LOG S: -3.17
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6