12-(3,4-diethoxyphenyl)-16,17-diethoxy-9-methoxy-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: 194681
• 分子式: C35H37NO5
• 平均质量: 551.67198
• 单一同位素质量: 551.26717329
• SMILES: c12n(c3c(c1c1cc(c(cc1)OCC)OCC)cc(c1c3cccc1)OC)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c2cc(OC)c3c(c2n2c1c1cc(OCC)c(cc1CC2)OCC)cccc3
• InChI: InChI=1S/C35H37NO5/c1-6-38-28-15-14-23(19-30(28)39-7-2)33-27-21-29(37-5)24-12-10-11-13-25(24)34(27)36-17-16-22-18-31(40-8-3)32(41-9-4)20-26(22)35(33)36/h10-15,18-21H,6-9,16-17H2,1-5H3
• InChIKey: KYFAZVQWWHPBEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-(3,4-diethoxyphenyl)-16,17-diethoxy-9-methoxy-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-methoxy-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: 164250591
• PubChem CID: 1748351

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 7.1783767
• LogD (pH = 7.4): 7.1783767
• Log P: 7.1783767
• 摩尔折射率: 163.2613 cm^3
• 极化性: 67.86042 Å^3
• 极化表面积: 51.08 Å^2
• 可自由旋转的化学键: 10
• 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