N-(2-hydroxy-2-phenylethyl)-2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamide

• ChemBase编号: 214529
• 分子式: C26H25NO5
• 平均质量: 431.4804
• 单一同位素质量: 431.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCC(c1ccccc1)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCC(c1ccccc1)O
• InChI: InChI=1S/C26H25NO5/c1-15-18-11-20-17-9-5-6-10-22(17)31-24(20)13-23(18)32-26(30)19(15)12-25(29)27-14-21(28)16-7-3-2-4-8-16/h2-4,7-8,11,13,21,28H,5-6,9-10,12,14H2,1H3,(H,27,29)
• InChIKey: MWJJFLBBDAMOBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamide

登记号

• PubChem SID: 164270439
• PubChem CID: 4967763

理论计算性质

• Acid pKa: 13.988139
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4889746
• LogD (pH = 7.4): 3.4889743
• Log P: 3.4889746
• 摩尔折射率: 120.1029 cm^3
• 极化性: 47.17667 Å^3
• 极化表面积: 88.77 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