2-methyl-5-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)benzene-1,3-diol

• ChemBase编号: 512376
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: C(=O)(c1cc(c(c(c1)O)C)O)N1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: O=C(c1cc(O)c(c(c1)O)C)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C22H23NO4/c1-15-18(24)13-17(14-19(15)25)21(26)23-11-4-8-22(10-12-23)9-7-16-5-2-3-6-20(16)27-22/h2-3,5-7,9,13-14,24-25H,4,8,10-12H2,1H3
• InChIKey: FJTCUNHBXZJXMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)benzene-1,3-diol
• IUPAC传统名: 2-methyl-5-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)benzene-1,3-diol
• 别名: 2-methyl-5-(1H-spiro[azepane-4,2'-chromen]-1-ylcarbonyl)benzene-1,3-diol

理论计算性质

JChem

• Acid pKa: 8.993904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.631876
• LogD (pH = 7.4): 3.6211479
• Log P: 3.6320145
• 摩尔折射率: 105.3244 cm^3
• 极化性: 39.51268 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.07
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 1