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

• ChemBase编号: 216664
• 分子式: C28H31NO5
• 平均质量: 461.54944
• 单一同位素质量: 461.2202231
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CC(=O)NCC(c1ccccc1)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2)NCC(c1ccccc1)O
• InChI: InChI=1S/C28H31NO5/c1-18-21-14-20-10-13-28(11-6-3-7-12-28)34-24(20)16-25(21)33-27(32)22(18)15-26(31)29-17-23(30)19-8-4-2-5-9-19/h2,4-5,8-9,14,16,23,30H,3,6-7,10-13,15,17H2,1H3,(H,29,31)
• InChIKey: NUUNWUJEVLDROP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272574
• PubChem CID: 16406919

理论计算性质

• Acid pKa: 13.997662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.163328
• LogD (pH = 7.4): 4.163328
• Log P: 4.163328
• 摩尔折射率: 129.0257 cm^3
• 极化性: 50.196526 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 5
• 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