4-(1,2,3,4-tetrahydronaphthalen-1-yl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase编号: 206455
• 分子式: C25H21NO3
• 平均质量: 383.43914
• 单一同位素质量: 383.15214354
• SMILES: c12c3CN(C4c5c(CCC4)cccc5)COc3ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c2c1cccc2)C1CCCc2c1cccc2
• InChI: InChI=1S/C25H21NO3/c27-25-20-10-4-3-9-18(20)19-12-13-23-21(24(19)29-25)14-26(15-28-23)22-11-5-7-16-6-1-2-8-17(16)22/h1-4,6,8-10,12-13,22H,5,7,11,14-15H2
• InChIKey: UELVXYIUCDRHML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,2,3,4-tetrahydronaphthalen-1-yl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one
• IUPAC传统名: 4-(1,2,3,4-tetrahydronaphthalen-1-yl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one

登记号

• PubChem SID: 164262365
• PubChem CID: 3741280

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.328784
• LogD (pH = 7.4): 5.3604755
• Log P: 5.360895
• 摩尔折射率: 111.5799 cm^3
• 极化性: 44.44881 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 1
• 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