5-[(2,6-difluorophenyl)methoxy]-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: 217137
• 分子式: C27H18F2N2O4
• 平均质量: 472.4396264
• 单一同位素质量: 472.12346351
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCc1c(F)cccc1F)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCc1c(F)cccc1F
• InChI: InChI=1S/C27H18F2N2O4/c1-33-22-9-7-16-23(26(22)34-2)27(32)31-21-8-6-14(35-13-18-19(28)4-3-5-20(18)29)12-17(21)15-10-11-30-24(16)25(15)31/h3-12H,13H2,1-2H3
• InChIKey: ABFMKYWKVCPHOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,6-difluorophenyl)methoxy]-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: 5-[(2,6-difluorophenyl)methoxy]-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: 164273047
• PubChem CID: 16407257

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.640791
• LogD (pH = 7.4): 4.643851
• Log P: 4.64389
• 摩尔折射率: 124.3973 cm^3
• 极化性: 50.685093 Å^3
• 极化表面积: 62.58 Å^2
• 可自由旋转的化学键: 5
• 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