methyl 4-(12-methyl-10-oxo-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-3-yl)benzoate

• ChemBase编号: 205404
• 分子式: C24H23NO5
• 平均质量: 405.44312
• 单一同位素质量: 405.15762284
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OCN(C1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C24H23NO5/c1-14-21-16(11-20-18-5-3-4-6-19(18)24(27)30-22(14)20)12-25(13-29-21)17-9-7-15(8-10-17)23(26)28-2/h7-11H,3-6,12-13H2,1-2H3
• InChIKey: AOAAGPUEEMLBON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(12-methyl-10-oxo-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-3-yl)benzoate
• IUPAC传统名: methyl 4-(12-methyl-10-oxo-2,4,6,7,8,9-hexahydro-1,11-dioxa-3-azatetraphen-3-yl)benzoate

登记号

• PubChem SID: 164261314
• PubChem CID: 1772989

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.034036
• LogD (pH = 7.4): 5.034036
• Log P: 5.034036
• 摩尔折射率: 112.9989 cm^3
• 极化性: 42.885788 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds