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

• ChemBase编号: 205983
• 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(C1)c1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2
• InChI: InChI=1S/C24H21NO3/c1-3-16-7-6-8-18(11-16)25-13-17-12-21-19-9-4-5-10-20(19)24(26)28-23(21)15(2)22(17)27-14-25/h4-12H,3,13-14H2,1-2H3
• InChIKey: GTEGTVGYUOCETE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261893
• PubChem CID: 1806383

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.0101604
• LogD (pH = 7.4): 6.0101604
• Log P: 6.0101604
• 摩尔折射率: 109.9674 cm^3
• 极化性: 42.86681 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