12-(3,4-diethoxyphenyl)-16,17-diethoxy-9-(2-methylpropoxy)-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: 194744
• 分子式: C38H43NO5
• 平均质量: 593.75172
• 单一同位素质量: 593.31412348
• SMILES: c12n(c3c(c1c1cc(c(cc1)OCC)OCC)cc(c1c3cccc1)OCC(C)C)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c2cc(OCC(C)C)c3c(c2n2c1c1cc(OCC)c(cc1CC2)OCC)cccc3
• InChI: InChI=1S/C38H43NO5/c1-7-40-31-16-15-26(20-33(31)41-8-2)36-30-22-32(44-23-24(5)6)27-13-11-12-14-28(27)37(30)39-18-17-25-19-34(42-9-3)35(43-10-4)21-29(25)38(36)39/h11-16,19-22,24H,7-10,17-18,23H2,1-6H3
• InChIKey: JRABRSBMPHOBTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-(3,4-diethoxyphenyl)-16,17-diethoxy-9-(2-methylpropoxy)-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-(2-methylpropoxy)-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: 164250654
• PubChem CID: 1634855

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 8.42268
• LogD (pH = 7.4): 8.42268
• Log P: 8.42268
• 摩尔折射率: 177.0055 cm^3
• 极化性: 73.401436 Å^3
• 极化表面积: 51.08 Å^2
• 可自由旋转的化学键: 12
• 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