3-(4-tert-butylphenyl)-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase编号: 207277
• 分子式: C26H25NO3
• 平均质量: 399.4816
• 单一同位素质量: 399.18344367
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: Cc1c2OCN(Cc2cc2c1oc(=O)c1c2cccc1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C26H25NO3/c1-16-23-17(13-22-20-7-5-6-8-21(20)25(28)30-24(16)22)14-27(15-29-23)19-11-9-18(10-12-19)26(2,3)4/h5-13H,14-15H2,1-4H3
• InChIKey: MFLGVFYGLWYFQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-tert-butylphenyl)-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC传统名: 3-(4-tert-butylphenyl)-12-methyl-2,4-dihydro-1,11-dioxa-3-azatetraphen-10-one

登记号

• PubChem SID: 164263187
• PubChem CID: 1778584

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.5972266
• LogD (pH = 7.4): 6.5972266
• Log P: 6.5972266
• 摩尔折射率: 118.9911 cm^3
• 极化性: 46.55594 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 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