9-butoxy-12-(3,4-diethoxyphenyl)-16,17-diethoxy-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: 194740
• 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)OCCCC)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: CCCCOc1cc2c(c3ccc(c(c3)OCC)OCC)c3n(c2c2c1cccc2)CCc1c3cc(OCC)c(c1)OCC
• InChI: InChI=1S/C38H43NO5/c1-6-11-20-44-32-24-30-36(26-16-17-31(40-7-2)33(22-26)41-8-3)38-29-23-35(43-10-5)34(42-9-4)21-25(29)18-19-39(38)37(30)28-15-13-12-14-27(28)32/h12-17,21-24H,6-11,18-20H2,1-5H3
• InChIKey: DSWIGQMUAVRSGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-butoxy-12-(3,4-diethoxyphenyl)-16,17-diethoxy-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: 9-butoxy-12-(3,4-diethoxyphenyl)-16,17-diethoxy-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: 164250650
• PubChem CID: 3739459

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 8.502275
• LogD (pH = 7.4): 8.502275
• Log P: 8.502275
• 摩尔折射率: 177.1349 cm^3
• 极化性: 73.40144 Å^3
• 极化表面积: 51.08 Å^2
• 可自由旋转的化学键: 13
• 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