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

• ChemBase编号: 223330
• 分子式: C22H27NO5
• 平均质量: 385.45348
• 单一同位素质量: 385.18892297
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCOC(C)C)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCCCOC(C)C
• InChI: InChI=1S/C22H27NO5/c1-12(2)26-8-6-7-23-19(24)10-18-14(4)17-9-16-13(3)11-27-20(16)15(5)21(17)28-22(18)25/h9,11-12H,6-8,10H2,1-5H3,(H,23,24)
• InChIKey: QEBGPMUMEJQHAD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279240
• PubChem CID: 49652142

理论计算性质

• LogD (pH = 7.4): 2.9916985
• Log P: 2.9916985
• 摩尔折射率: 107.1728 cm^3
• 极化性: 42.07634 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.78364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9916985

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds