2-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 216531
• 分子式: C26H28N2O4
• 平均质量: 432.51152
• 单一同位素质量: 432.20490739
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CC(=O)NCc1ccncc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2)NCc1ccncc1
• InChI: InChI=1S/C26H28N2O4/c1-17-20-13-19-5-10-26(8-3-2-4-9-26)32-22(19)15-23(20)31-25(30)21(17)14-24(29)28-16-18-6-11-27-12-7-18/h6-7,11-13,15H,2-5,8-10,14,16H2,1H3,(H,28,29)
• InChIKey: BBNSWEGUQVOICG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-{6'-methyl-8'-oxo-3',4'-dihydrospiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}-N-(pyridin-4-ylmethyl)acetamide

登记号

• PubChem SID: 164272441
• PubChem CID: 16406832

理论计算性质

• Acid pKa: 14.509188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4663038
• LogD (pH = 7.4): 3.57437
• Log P: 3.575991
• 摩尔折射率: 120.9063 cm^3
• 极化性: 46.838284 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds