(1S,9R)-11-[2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 216351
• 分子式: C26H22N2O5
• 平均质量: 442.46328
• 单一同位素质量: 442.15287181
• SMILES: n12c([C@@H]3CN(C(=O)COc4cc5oc(=O)c6c(c5cc4)cccc6)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C26H22N2O5/c29-24-7-3-6-22-17-10-16(13-28(22)24)12-27(14-17)25(30)15-32-18-8-9-20-19-4-1-2-5-21(19)26(31)33-23(20)11-18/h1-9,11,16-17H,10,12-15H2
• InChIKey: VJHJIWDANJGVFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-[2-({6-oxobenzo[c]chromen-3-yl}oxy)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164272261
• PubChem CID: 16406727

理论计算性质

• Acid pKa: 16.577679
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7990738
• LogD (pH = 7.4): 1.7990738
• Log P: 1.7990738
• 摩尔折射率: 123.3374 cm^3
• 极化性: 47.46966 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3
• 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