12-(3,4-diethoxyphenyl)-16,17-diethoxy-9-(propan-2-yloxy)-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: 194906
• 分子式: C37H41NO5
• 平均质量: 579.72514
• 单一同位素质量: 579.29847342
• SMILES: c12n(c3c(c1c1cc(c(cc1)OCC)OCC)cc(c1c3cccc1)OC(C)C)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c2cc(OC(C)C)c3c(c2n2c1c1cc(OCC)c(cc1CC2)OCC)cccc3
• InChI: InChI=1S/C37H41NO5/c1-7-39-30-16-15-25(20-32(30)40-8-2)35-29-22-31(43-23(5)6)26-13-11-12-14-27(26)36(29)38-18-17-24-19-33(41-9-3)34(42-10-4)21-28(24)37(35)38/h11-16,19-23H,7-10,17-18H2,1-6H3
• InChIKey: PYVXOCVEZSVLBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-(3,4-diethoxyphenyl)-16,17-diethoxy-9-(propan-2-yloxy)-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-isopropoxy-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: 164250816
• PubChem CID: 1798426

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 7.9517593
• LogD (pH = 7.4): 7.9517593
• Log P: 7.9517593
• 摩尔折射率: 172.4287 cm^3
• 极化性: 71.554306 Å^3
• 极化表面积: 51.08 Å^2
• 可自由旋转的化学键: 11
• 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