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

• ChemBase编号: 205257
• 分子式: C24H21NO3
• 平均质量: 371.42844
• 单一同位素质量: 371.15214354
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(c2c(cc(cc2)C)C)C1
• Canonical SMILES: Cc1ccc(c(c1)C)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2
• InChI: InChI=1S/C24H21NO3/c1-14-8-9-21(15(2)10-14)25-12-17-11-20-18-6-4-5-7-19(18)24(26)28-23(20)16(3)22(17)27-13-25/h4-11H,12-13H2,1-3H3
• InChIKey: JPGDNLMDCYSQKV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261167
• PubChem CID: 1772481

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.0790133
• LogD (pH = 7.4): 6.0790133
• Log P: 6.0790133
• 摩尔折射率: 110.4076 cm^3
• 极化性: 42.78742 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 1
• 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