3-{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-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 213757
• 分子式: C26H26N2O4
• 平均质量: 430.49564
• 单一同位素质量: 430.18925732
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCc1ncccc1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(NCc1ccccn1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C26H26N2O4/c1-15-18(10-11-23(29)28-14-17-7-5-6-12-27-17)26(30)32-24-16(2)25-21(13-20(15)24)19-8-3-4-9-22(19)31-25/h5-7,12-13H,3-4,8-11,14H2,1-2H3,(H,28,29)
• InChIKey: WQQOKKNZPBYREY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{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-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 3-{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-(pyridin-2-ylmethyl)propanamide

登记号

• PubChem SID: 164269667
• PubChem CID: 4868885

理论计算性质

• Acid pKa: 14.803921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9231162
• LogD (pH = 7.4): 3.9408674
• Log P: 3.941099
• 摩尔折射率: 121.1035 cm^3
• 极化性: 47.427113 Å^3
• 极化表面积: 81.43 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