4-[2-(3,4-dimethoxyphenyl)ethyl]-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-17-one

• ChemBase编号: 207429
• 分子式: C25H27NO5
• 平均质量: 421.48558
• 单一同位素质量: 421.18892297
• SMILES: c12c3c(OCN(C3)CCc3cc(c(cc3)OC)OC)ccc2c2c(c(=O)o1)CCCC2
• Canonical SMILES: COc1ccc(cc1OC)CCN1COc2c(C1)c1oc(=O)c3c(c1cc2)CCCC3
• InChI: InChI=1S/C25H27NO5/c1-28-22-9-7-16(13-23(22)29-2)11-12-26-14-20-21(30-15-26)10-8-18-17-5-3-4-6-19(17)25(27)31-24(18)20/h7-10,13H,3-6,11-12,14-15H2,1-2H3
• InChIKey: PVZHGDBUPGOMGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,4-dimethoxyphenyl)ethyl]-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one
• IUPAC传统名: 4-[2-(3,4-dimethoxyphenyl)ethyl]-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one

登记号

• PubChem SID: 164263339
• PubChem CID: 1779733

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.162858
• LogD (pH = 7.4): 4.3213634
• Log P: 4.3238096
• 摩尔折射率: 117.7279 cm^3
• 极化性: 45.722973 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 5
• 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