12-methyl-3-(4-phenoxyphenyl)-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase编号: 207715
• 分子式: C28H25NO4
• 平均质量: 439.5024
• 单一同位素质量: 439.17835829
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OCN(C1)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c2c1CCCC2)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C28H25NO4/c1-18-26-19(15-25-23-9-5-6-10-24(23)28(30)33-27(18)25)16-29(17-31-26)20-11-13-22(14-12-20)32-21-7-3-2-4-8-21/h2-4,7-8,11-15H,5-6,9-10,16-17H2,1H3
• InChIKey: STXMOWXMQQDKOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-methyl-3-(4-phenoxyphenyl)-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC传统名: 12-methyl-3-(4-phenoxyphenyl)-2,4,6,7,8,9-hexahydro-1,11-dioxa-3-azatetraphen-10-one

登记号

• PubChem SID: 164263625
• PubChem CID: 1780680

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.5308466
• LogD (pH = 7.4): 6.5308466
• Log P: 6.5308466
• 摩尔折射率: 127.2144 cm^3
• 极化性: 48.78765 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds