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-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 213997
• 分子式: C24H22N2O4
• 平均质量: 402.44248
• 单一同位素质量: 402.15795719
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCc1ncccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCc1ccccn1
• InChI: InChI=1S/C24H22N2O4/c1-14-17-10-19-16-7-2-3-8-20(16)29-22(19)12-21(17)30-24(28)18(14)11-23(27)26-13-15-6-4-5-9-25-15/h4-6,9-10,12H,2-3,7-8,11,13H2,1H3,(H,26,27)
• InChIKey: ADOOQFBNNJVCCL-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-(pyridin-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-(pyridin-2-ylmethyl)acetamide

登记号

• PubChem SID: 164269907
• PubChem CID: 4869282

理论计算性质

• Acid pKa: 13.530261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9651265
• LogD (pH = 7.4): 2.9828773
• Log P: 2.983109
• 摩尔折射率: 111.4613 cm^3
• 极化性: 43.819 Å^3
• 极化表面积: 81.43 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