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

• ChemBase编号: 206431
• 分子式: C30H25NO3
• 平均质量: 447.5244
• 单一同位素质量: 447.18344367
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1c2OCN(Cc2cc2c1oc(=O)c1c2cccc1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H25NO3/c1-20-28-23(16-26-24-14-8-9-15-25(24)30(32)34-29(20)26)17-31(19-33-28)18-27(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-16,27H,17-19H2,1H3
• InChIKey: OYAXVMWBBUPMDP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262341
• PubChem CID: 1775530

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.3814383
• LogD (pH = 7.4): 6.6677604
• Log P: 6.672961
• 摩尔折射率: 133.7609 cm^3
• 极化性: 52.897545 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