4-[(4-methoxyphenyl)methyl]-9-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: 202024
• 分子式: C24H21NO4
• 平均质量: 387.42784
• 单一同位素质量: 387.14705816
• SMILES: c12c3c(OCN(C3)Cc3ccc(cc3)OC)cc(c2c2c(c(=O)o1)cccc2)C
• Canonical SMILES: COc1ccc(cc1)CN1COc2c(C1)c1oc(=O)c3c(c1c(c2)C)cccc3
• InChI: InChI=1S/C24H21NO4/c1-15-11-21-20(23-22(15)18-5-3-4-6-19(18)24(26)29-23)13-25(14-28-21)12-16-7-9-17(27-2)10-8-16/h3-11H,12-14H2,1-2H3
• InChIKey: SMPGZSQKESTSQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxyphenyl)methyl]-9-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]-9-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: 164257934
• PubChem CID: 1762841

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.724281
• LogD (pH = 7.4): 4.727807
• Log P: 4.7278523
• 摩尔折射率: 110.9025 cm^3
• 极化性: 43.989483 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