4-(3-chloro-4-methoxyphenyl)-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: 205876
• 分子式: C22H16ClNO4
• 平均质量: 393.81974
• 单一同位素质量: 393.07678568
• SMILES: c12c3CN(c4cc(c(cc4)OC)Cl)COc3ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: COc1ccc(cc1Cl)N1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C22H16ClNO4/c1-26-20-8-6-13(10-18(20)23)24-11-17-19(27-12-24)9-7-15-14-4-2-3-5-16(14)22(25)28-21(15)17/h2-10H,11-12H2,1H3
• InChIKey: CRTMCQMFTHNCTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-4-methoxyphenyl)-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-(3-chloro-4-methoxyphenyl)-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: 164261786
• PubChem CID: 1775224

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9851227
• LogD (pH = 7.4): 4.9851227
• Log P: 4.9851227
• 摩尔折射率: 106.552 cm^3
• 极化性: 41.862724 Å^3
• 极化表面积: 48.0 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