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

• ChemBase编号: 205078
• 分子式: C24H25NO3
• 平均质量: 375.4602
• 单一同位素质量: 375.18344367
• 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/C24H25NO3/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/h6-8,11-12H,3-5,9-10,13-14H2,1-2H3
• InChIKey: UZBPSQJKESDHBH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260988
• PubChem CID: 1771840

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.988549
• LogD (pH = 7.4): 5.988549
• Log P: 5.988549
• 摩尔折射率: 110.6158 cm^3
• 极化性: 42.066177 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