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-[4-(2-hydroxyethyl)phenyl]acetamide

• ChemBase编号: 214150
• 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)Nc1ccc(cc1)CCO)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C27H27NO5/c1-15-20-13-22-19-5-3-4-6-23(19)32-26(22)16(2)25(20)33-27(31)21(15)14-24(30)28-18-9-7-17(8-10-18)11-12-29/h7-10,13,29H,3-6,11-12,14H2,1-2H3,(H,28,30)
• InChIKey: URERTECZCQSJRU-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-[4-(2-hydroxyethyl)phenyl]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-[4-(2-hydroxyethyl)phenyl]acetamide

登记号

• PubChem SID: 164270060
• PubChem CID: 4869547

理论计算性质

• Acid pKa: 10.944462
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.447136
• LogD (pH = 7.4): 4.447014
• Log P: 4.447138
• 摩尔折射率: 127.6983 cm^3
• 极化性: 48.855946 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