12-methyl-3-[2-methyl-6-(propan-2-yl)phenyl]-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase编号: 205065
• 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(c2c(C(C)C)cccc2C)C1
• Canonical SMILES: CC(c1cccc(c1N1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2)C)C
• InChI: InChI=1S/C26H25NO3/c1-15(2)19-11-7-8-16(3)23(19)27-13-18-12-22-20-9-5-6-10-21(20)26(28)30-25(22)17(4)24(18)29-14-27/h5-12,15H,13-14H2,1-4H3
• InChIKey: DJJJVUVJNPXHNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-methyl-3-[2-methyl-6-(propan-2-yl)phenyl]-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC传统名: 3-(2-isopropyl-6-methylphenyl)-12-methyl-2,4-dihydro-1,11-dioxa-3-azatetraphen-10-one

登记号

• PubChem SID: 164260975
• PubChem CID: 1771803

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.810601
• LogD (pH = 7.4): 6.810601
• Log P: 6.810601
• 摩尔折射率: 119.5572 cm^3
• 极化性: 46.478207 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