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

• ChemBase编号: 213876
• 分子式: C27H27NO5
• 平均质量: 445.50698
• 单一同位素质量: 445.18892297
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(c1ccccc1)O)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NCC(c1ccccc1)O
• InChI: InChI=1S/C27H27NO5/c1-15-19-12-21-18-10-6-7-11-23(18)32-26(21)16(2)25(19)33-27(31)20(15)13-24(30)28-14-22(29)17-8-4-3-5-9-17/h3-5,8-9,12,22,29H,6-7,10-11,13-14H2,1-2H3,(H,28,30)
• InChIKey: JLMBXUOGZVUHHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,7-dimethyl-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}-N-(2-hydroxy-2-phenylethyl)acetamide
• IUPAC传统名: 2-{2,7-dimethyl-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}-N-(2-hydroxy-2-phenylethyl)acetamide

登记号

• PubChem SID: 164269786
• PubChem CID: 4869061

理论计算性质

• Acid pKa: 13.995129
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0023956
• LogD (pH = 7.4): 4.0023956
• Log P: 4.002396
• 摩尔折射率: 125.1441 cm^3
• 极化性: 48.942665 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