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-[2-(morpholin-4-yl)ethyl]acetamide

• ChemBase编号: 214522
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCCN1CCOCC1
• InChI: InChI=1S/C24H28N2O5/c1-15-17-12-19-16-4-2-3-5-20(16)30-22(19)14-21(17)31-24(28)18(15)13-23(27)25-6-7-26-8-10-29-11-9-26/h12,14H,2-11,13H2,1H3,(H,25,27)
• InChIKey: CMGXDILCCYWIDW-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-[2-(morpholin-4-yl)ethyl]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-[2-(morpholin-4-yl)ethyl]acetamide

登记号

• PubChem SID: 164270432
• PubChem CID: 4967758

理论计算性质

• Acid pKa: 14.677126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.37124
• LogD (pH = 7.4): 2.1650155
• Log P: 2.1949804
• 摩尔折射率: 116.6214 cm^3
• 极化性: 45.828503 Å^3
• 极化表面积: 81.01 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