12-methyl-3-{[3-(trifluoromethyl)phenyl]methyl}-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase编号: 204806
• 分子式: C24H18F3NO3
• 平均质量: 425.3998296
• 单一同位素质量: 425.1238781
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1c2OCN(Cc2cc2c1oc(=O)c1c2cccc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H18F3NO3/c1-14-21-16(10-20-18-7-2-3-8-19(18)23(29)31-22(14)20)12-28(13-30-21)11-15-5-4-6-17(9-15)24(25,26)27/h2-10H,11-13H2,1H3
• InChIKey: UJXIOEBFFHLLKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-methyl-3-{[3-(trifluoromethyl)phenyl]methyl}-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC传统名: 12-methyl-3-{[3-(trifluoromethyl)phenyl]methyl}-2,4-dihydro-1,11-dioxa-3-azatetraphen-10-one

登记号

• PubChem SID: 164260716
• PubChem CID: 1770447

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.7619886
• LogD (pH = 7.4): 5.7633543
• Log P: 5.763372
• 摩尔折射率: 110.413 cm^3
• 极化性: 42.390263 Å^3
• 极化表面积: 38.77 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