3-(4-butoxyphenyl)-12-methyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase编号: 207753
• 分子式: C26H29NO4
• 平均质量: 419.51276
• 单一同位素质量: 419.20965841
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OCN(C1)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C26H29NO4/c1-3-4-13-29-20-11-9-19(10-12-20)27-15-18-14-23-21-7-5-6-8-22(21)26(28)31-25(23)17(2)24(18)30-16-27/h9-12,14H,3-8,13,15-16H2,1-2H3
• InChIKey: RTHGPGONHRECNI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263663
• PubChem CID: 1780791

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.196787
• LogD (pH = 7.4): 6.196787
• Log P: 6.196787
• 摩尔折射率: 121.3104 cm^3
• 极化性: 46.499134 Å^3
• 极化表面积: 48.0 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