butyl 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: 204072
• 分子式: C27H29NO5
• 平均质量: 447.52286
• 单一同位素质量: 447.20457303
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OCN(C1)c1ccc(C(=O)OCCCC)cc1
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C27H29NO5/c1-3-4-13-31-26(29)18-9-11-20(12-10-18)28-15-19-14-23-21-7-5-6-8-22(21)27(30)33-25(23)17(2)24(19)32-16-28/h9-12,14H,3-8,13,15-16H2,1-2H3
• InChIKey: WBZZOWIBLHLGLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 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: butyl 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: 164259982
• PubChem CID: 1767692

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.3579354
• LogD (pH = 7.4): 6.3579354
• Log P: 6.3579354
• 摩尔折射率: 126.8725 cm^3
• 极化性: 48.40361 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6
• 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