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

• ChemBase编号: 224632
• 分子式: C24H31NO4
• 平均质量: 397.50724
• 单一同位素质量: 397.22530848
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2)C
• InChI: InChI=1S/C24H31NO4/c1-15(2)25-22(26)8-7-18-16(3)19-13-17-9-12-24(10-5-4-6-11-24)29-20(17)14-21(19)28-23(18)27/h13-15H,4-12H2,1-3H3,(H,25,26)
• InChIKey: JOLIRZBYIWKEBG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280542
• PubChem CID: 52905162

理论计算性质

• Acid pKa: 15.144936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.287141
• LogD (pH = 7.4): 4.287142
• Log P: 4.287142
• 摩尔折射率: 112.219 cm^3
• 极化性: 43.66978 Å^3
• 极化表面积: 64.63 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