propyl 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: 205112
• 分子式: C26H27NO5
• 平均质量: 433.49628
• 单一同位素质量: 433.18892297
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OCN(C1)c1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C26H27NO5/c1-3-12-30-25(28)17-8-10-19(11-9-17)27-14-18-13-22-20-6-4-5-7-21(20)26(29)32-24(22)16(2)23(18)31-15-27/h8-11,13H,3-7,12,14-15H2,1-2H3
• InChIKey: RAHCYEDGLHRDEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 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: propyl 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: 164261022
• PubChem CID: 1771959

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.9133663
• LogD (pH = 7.4): 5.9133663
• Log P: 5.9133663
• 摩尔折射率: 122.2715 cm^3
• 极化性: 46.563786 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5
• 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