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

• ChemBase编号: 204316
• 分子式: C29H23NO4
• 平均质量: 449.49722
• 单一同位素质量: 449.16270822
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)c1ccc(OCc2ccccc2)cc1
• Canonical SMILES: Cc1c2OCN(Cc2cc2c1oc(=O)c1c2cccc1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C29H23NO4/c1-19-27-21(15-26-24-9-5-6-10-25(24)29(31)34-28(19)26)16-30(18-33-27)22-11-13-23(14-12-22)32-17-20-7-3-2-4-8-20/h2-15H,16-18H2,1H3
• InChIKey: FDQMPKQELRXZMV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260226
• PubChem CID: 1768407

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.6189723
• LogD (pH = 7.4): 6.6189723
• Log P: 6.6189723
• 摩尔折射率: 131.401 cm^3
• 极化性: 51.368465 Å^3
• 极化表面积: 48.0 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