4-[(2,4-dichlorophenyl)methyl]-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: 205735
• 分子式: C22H15Cl2NO3
• 平均质量: 412.2654
• 单一同位素质量: 411.04289871
• SMILES: c12c3c(OCN(C3)Cc3c(cc(cc3)Cl)Cl)ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: Clc1ccc(c(c1)Cl)CN1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C22H15Cl2NO3/c23-14-6-5-13(19(24)9-14)10-25-11-18-20(27-12-25)8-7-16-15-3-1-2-4-17(15)22(26)28-21(16)18/h1-9H,10-12H2
• InChIKey: IOIIXBXCTRWUBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-dichlorophenyl)methyl]-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-[(2,4-dichlorophenyl)methyl]-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: 164261645
• PubChem CID: 1774704

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.5798926
• LogD (pH = 7.4): 5.580188
• Log P: 5.5801916
• 摩尔折射率: 109.0077 cm^3
• 极化性: 43.4212 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