N-[3-(propan-2-yloxy)propyl]-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 223195
• 分子式: C24H31NO5
• 平均质量: 413.50664
• 单一同位素质量: 413.2202231
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCOC(C)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCCCOC(C)C
• InChI: InChI=1S/C24H31NO5/c1-13(2)28-11-7-10-25-21(26)9-8-18-15(4)20-12-19-14(3)17(6)29-22(19)16(5)23(20)30-24(18)27/h12-13H,7-11H2,1-6H3,(H,25,26)
• InChIKey: YTURSVHOGJXMBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(propan-2-yloxy)propyl]-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-(3-isopropoxypropyl)-3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164279105
• PubChem CID: 49652048

理论计算性质

• Acid pKa: 15.361999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6358273
• LogD (pH = 7.4): 3.6358285
• Log P: 3.6358285
• 摩尔折射率: 116.9235 cm^3
• 极化性: 45.680054 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 8
• 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