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

• ChemBase编号: 204984
• 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(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2
• InChI: InChI=1S/C26H25NO3/c1-3-4-7-18-10-12-20(13-11-18)27-15-19-14-23-21-8-5-6-9-22(21)26(28)30-25(23)17(2)24(19)29-16-27/h5-6,8-14H,3-4,7,15-16H2,1-2H3
• InChIKey: ZEOCLGSMEVDSNP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260894
• PubChem CID: 1771546

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.8992977
• LogD (pH = 7.4): 6.8992977
• Log P: 6.8992977
• 摩尔折射率: 119.1694 cm^3
• 极化性: 46.55744 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 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