12-(3,4-diethoxyphenyl)-16,17-diethoxy-9-(pentyloxy)-1-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-2(11),3,5,7,9,12,14(19),15,17-nonaene

• ChemBase编号: 194725
• 分子式: C39H45NO5
• 平均质量: 607.7783
• 单一同位素质量: 607.32977355
• SMILES: c12n(c3c(c1c1cc(c(cc1)OCC)OCC)cc(c1c3cccc1)OCCCCC)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: CCCCCOc1cc2c(c3ccc(c(c3)OCC)OCC)c3n(c2c2c1cccc2)CCc1c3cc(OCC)c(c1)OCC
• InChI: InChI=1S/C39H45NO5/c1-6-11-14-21-45-33-25-31-37(27-17-18-32(41-7-2)34(23-27)42-8-3)39-30-24-36(44-10-5)35(43-9-4)22-26(30)19-20-40(39)38(31)29-16-13-12-15-28(29)33/h12-13,15-18,22-25H,6-11,14,19-21H2,1-5H3
• InChIKey: HUPOQWHJZLBZNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-(3,4-diethoxyphenyl)-16,17-diethoxy-9-(pentyloxy)-1-azapentacyclo[11.8.0.0^2,^1^1.0^3,^8.0^1^4,^1^9]henicosa-2(11),3,5,7,9,12,14(19),15,17-nonaene
• IUPAC传统名: 12-(3,4-diethoxyphenyl)-16,17-diethoxy-9-(pentyloxy)-1-azapentacyclo[11.8.0.0^2,^1^1.0^3,^8.0^1^4,^1^9]henicosa-2(11),3,5,7,9,12,14(19),15,17-nonaene

登记号

• PubChem SID: 164250635
• PubChem CID: 3722764

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 8.946844
• LogD (pH = 7.4): 8.946844
• Log P: 8.946844
• 摩尔折射率: 181.7359 cm^3
• 极化性: 75.24848 Å^3
• 极化表面积: 51.08 Å^2
• 可自由旋转的化学键: 14
• 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