methyl 4-(12-methyl-10-oxo-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-3-yl)benzoate

• ChemBase编号: 205178
• 分子式: C24H19NO5
• 平均质量: 401.41136
• 单一同位素质量: 401.12632271
• 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/C24H19NO5/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/h3-11H,12-13H2,1-2H3
• InChIKey: UWKCDSYDVGLMLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(12-methyl-10-oxo-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-3-yl)benzoate
• IUPAC传统名: methyl 4-(12-methyl-10-oxo-2,4-dihydro-1,11-dioxa-3-azatetraphen-3-yl)benzoate

登记号

• PubChem SID: 164261088
• PubChem CID: 1772167

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.0556474
• LogD (pH = 7.4): 5.0556474
• Log P: 5.0556474
• 摩尔折射率: 112.3505 cm^3
• 极化性: 43.64626 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