12-(3,4-diethoxyphenyl)-16,17-diethoxy-9-(prop-2-yn-1-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: 194936
• 分子式: C37H37NO5
• 平均质量: 575.69338
• 单一同位素质量: 575.26717329
• SMILES: c12n(c3c(c1c1cc(c(cc1)OCC)OCC)cc(c1c3cccc1)OCC#C)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: C#CCOc1cc2c(c3ccc(c(c3)OCC)OCC)c3n(c2c2c1cccc2)CCc1c3cc(OCC)c(c1)OCC
• InChI: InChI=1S/C37H37NO5/c1-6-19-43-31-23-29-35(25-15-16-30(39-7-2)32(21-25)40-8-3)37-28-22-34(42-10-5)33(41-9-4)20-24(28)17-18-38(37)36(29)27-14-12-11-13-26(27)31/h1,11-16,20-23H,7-10,17-19H2,2-5H3
• InChIKey: HZBUPCOYQLDSHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-(3,4-diethoxyphenyl)-16,17-diethoxy-9-(prop-2-yn-1-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-(prop-2-yn-1-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

登记号

• PubChem SID: 164250846
• PubChem CID: 1798487

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 7.4064593
• LogD (pH = 7.4): 7.4064593
• Log P: 7.4064593
• 摩尔折射率: 170.8415 cm^3
• 极化性: 70.4442 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