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-nonaen-9-ol

• ChemBase编号: 194884
• 分子式: C34H35NO5
• 平均质量: 537.6454
• 单一同位素质量: 537.25152323
• SMILES: c12n(c3c(c1c1cc(c(cc1)OCC)OCC)cc(c1c3cccc1)O)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c2cc(O)c3c(c2n2c1c1cc(OCC)c(cc1CC2)OCC)cccc3
• InChI: InChI=1S/C34H35NO5/c1-5-37-28-14-13-22(18-29(28)38-6-2)32-26-19-27(36)23-11-9-10-12-24(23)33(26)35-16-15-21-17-30(39-7-3)31(40-8-4)20-25(21)34(32)35/h9-14,17-20,36H,5-8,15-16H2,1-4H3
• InChIKey: USPXJAANCUSCJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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-nonaen-9-ol
• IUPAC传统名: 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-nonaen-9-ol

登记号

• PubChem SID: 164250794
• PubChem CID: 1798410

理论计算性质

• Acid pKa: 9.047477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 7.03236
• LogD (pH = 7.4): 7.0228777
• Log P: 7.0324826
• 摩尔折射率: 158.779 cm^3
• 极化性: 65.93709 Å^3
• 极化表面积: 62.08 Å^2
• 可自由旋转的化学键: 9
• 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