3-(5-{spiro[azepane-4,2'-chromene]-1-ylmethyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 533226
• 分子式: C22H23NO2S
• 平均质量: 365.48852
• 单一同位素质量: 365.14494998
• SMILES: O1C2(C=Cc3c1cccc3)CCN(Cc1scc(C#CCO)c1)CCC2
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C22H23NO2S/c24-14-3-5-18-15-20(26-17-18)16-23-12-4-9-22(11-13-23)10-8-19-6-1-2-7-21(19)25-22/h1-2,6-8,10,15,17,24H,4,9,11-14,16H2
• InChIKey: BIEWXULVHWHNMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{spiro[azepane-4,2'-chromene]-1-ylmethyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{spiro[azepane-4,2'-chromene]-1-ylmethyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-[5-(1H-spiro[azepane-4,2'-chromen]-1-ylmethyl)-3-thienyl]prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091498
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7745635
• LogD (pH = 7.4): 2.355475
• Log P: 3.9885037
• 摩尔折射率: 105.33 cm^3
• 极化性: 40.75794 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.69
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4