4-[(4-methoxyphenyl)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: 201896
• 分子式: C23H19NO4
• 平均质量: 373.40126
• 单一同位素质量: 373.13140809
• SMILES: c12c3c(OCN(C3)Cc3ccc(cc3)OC)ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: COc1ccc(cc1)CN1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C23H19NO4/c1-26-16-8-6-15(7-9-16)12-24-13-20-21(27-14-24)11-10-18-17-4-2-3-5-19(17)23(25)28-22(18)20/h2-11H,12-14H2,1H3
• InChIKey: UFLBNPYMTJCHOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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: 164257806
• PubChem CID: 1762475

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.210964
• LogD (pH = 7.4): 4.214387
• Log P: 4.214431
• 摩尔折射率: 105.8613 cm^3
• 极化性: 42.2236 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3
• 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