3-benzyl-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase编号: 204003
• 分子式: C23H19NO3
• 平均质量: 357.40186
• 单一同位素质量: 357.13649347
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)Cc1ccccc1
• Canonical SMILES: Cc1c2OCN(Cc2cc2c1oc(=O)c1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C23H19NO3/c1-15-21-17(13-24(14-26-21)12-16-7-3-2-4-8-16)11-20-18-9-5-6-10-19(18)23(25)27-22(15)20/h2-11H,12-14H2,1H3
• InChIKey: RBOMQLIHFWAPJO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259913
• PubChem CID: 1767489

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.873081
• LogD (pH = 7.4): 4.8853645
• Log P: 4.8855233
• 摩尔折射率: 104.4393 cm^3
• 极化性: 41.498367 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds