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-[3-(propan-2-yloxy)propyl]acetamide

• ChemBase编号: 213895
• 分子式: C25H31NO5
• 平均质量: 425.51734
• 单一同位素质量: 425.2202231
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCOC(C)C)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NCCCOC(C)C
• InChI: InChI=1S/C25H31NO5/c1-14(2)29-11-7-10-26-22(27)13-19-15(3)18-12-20-17-8-5-6-9-21(17)30-24(20)16(4)23(18)31-25(19)28/h12,14H,5-11,13H2,1-4H3,(H,26,27)
• InChIKey: JNQJGPUWDKHOJT-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-[3-(propan-2-yloxy)propyl]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-(3-isopropoxypropyl)acetamide

登记号

• PubChem SID: 164269805
• PubChem CID: 4869098

理论计算性质

• Acid pKa: 14.746314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.694625
• LogD (pH = 7.4): 3.694625
• Log P: 3.694625
• 摩尔折射率: 119.6453 cm^3
• 极化性: 46.79232 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds