9-(4-ethoxy-3-methoxyphenyl)-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

• ChemBase编号: 216890
• 分子式: C29H24N2O5
• 平均质量: 480.51126
• 单一同位素质量: 480.16852188
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)c(c1cc(c(cc1)OCC)OC)cn4)ccc(c3OC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)c1cnc2c3c1c1ccccc1n3c(=O)c1c2ccc(c1OC)OC
• InChI: InChI=1S/C29H24N2O5/c1-5-36-21-12-10-16(14-23(21)34-3)19-15-30-26-18-11-13-22(33-2)28(35-4)25(18)29(32)31-20-9-7-6-8-17(20)24(19)27(26)31/h6-15H,5H2,1-4H3
• InChIKey: YXQMUXUMTJPUPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-ethoxy-3-methoxyphenyl)-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• IUPAC传统名: 9-(4-ethoxy-3-methoxyphenyl)-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

登记号

• PubChem SID: 164272800
• PubChem CID: 16407063

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.4797463
• LogD (pH = 7.4): 4.480367
• Log P: 4.480375
• 摩尔折射率: 135.6999 cm^3
• 极化性: 57.22914 Å^3
• 极化表面积: 71.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds