4-[2-(4-methoxyphenyl)ethyl]-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: 205291
• 分子式: C24H21NO4
• 平均质量: 387.42784
• 单一同位素质量: 387.14705816
• SMILES: c12c3c(OCN(C3)CCc3ccc(cc3)OC)ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: COc1ccc(cc1)CCN1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C24H21NO4/c1-27-17-8-6-16(7-9-17)12-13-25-14-21-22(28-15-25)11-10-19-18-4-2-3-5-20(18)24(26)29-23(19)21/h2-11H,12-15H2,1H3
• InChIKey: NCQLEFFILIFVEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-methoxyphenyl)ethyl]-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-methoxyphenyl)ethyl]-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: 164261201
• PubChem CID: 1772583

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.468386
• LogD (pH = 7.4): 4.5026374
• Log P: 4.503092
• 摩尔折射率: 110.6163 cm^3
• 极化性: 43.9922 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds