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}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 214352
• 分子式: C23H25NO5
• 平均质量: 395.4483
• 单一同位素质量: 395.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCC1OCCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCC1CCCO1
• InChI: InChI=1S/C23H25NO5/c1-13-16-9-18-15-6-2-3-7-19(15)28-21(18)11-20(16)29-23(26)17(13)10-22(25)24-12-14-5-4-8-27-14/h9,11,14H,2-8,10,12H2,1H3,(H,24,25)
• InChIKey: PLSKXRCGVXABJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 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}-N-(oxolan-2-ylmethyl)acetamide

登记号

• PubChem SID: 164270262
• PubChem CID: 4869864

理论计算性质

• Acid pKa: 14.613206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8134253
• LogD (pH = 7.4): 2.8134253
• Log P: 2.8134253
• 摩尔折射率: 107.7825 cm^3
• 极化性: 42.460705 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 4
• 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