N-(3-hydroxypropyl)-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: 220283
• 分子式: C23H29NO5
• 平均质量: 399.48006
• 单一同位素质量: 399.20457303
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2
• InChI: InChI=1S/C23H29NO5/c1-15-17-12-16-6-9-23(7-3-2-4-8-23)29-19(16)14-20(17)28-22(27)18(15)13-21(26)24-10-5-11-25/h12,14,25H,2-11,13H2,1H3,(H,24,26)
• InChIKey: FDBJQUUJOSGVCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-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-(3-hydroxypropyl)-2-{6'-methyl-8'-oxo-3',4'-dihydrospiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetamide

登记号

• PubChem SID: 164276193
• PubChem CID: 17572105

理论计算性质

• Acid pKa: 14.67274
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4390478
• LogD (pH = 7.4): 2.4390478
• Log P: 2.439048
• 摩尔折射率: 109.6083 cm^3
• 极化性: 42.46386 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