9-(2-chloro-6-fluorophenyl)-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: 217194
• 分子式: C26H16ClFN2O3
• 平均质量: 458.8682432
• 单一同位素质量: 458.08334828
• SMILES: n12c(=O)c3c(c4c1c(c(c1c(F)cccc1Cl)cn4)c1c2cccc1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2ncc(c3c2c1cccc2)c1c(F)cccc1Cl
• InChI: InChI=1S/C26H16ClFN2O3/c1-32-19-11-10-14-22(25(19)33-2)26(31)30-18-9-4-3-6-13(18)20-15(12-29-23(14)24(20)30)21-16(27)7-5-8-17(21)28/h3-12H,1-2H3
• InChIKey: WXCAMGNNGCBJMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-chloro-6-fluorophenyl)-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-(2-chloro-6-fluorophenyl)-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: 164273104
• PubChem CID: 16407299

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.185647
• LogD (pH = 7.4): 5.185656
• Log P: 5.185656
• 摩尔折射率: 123.0461 cm^3
• 极化性: 51.81128 Å^3
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 2
• 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