N-[(4-fluorophenyl)methyl]-2-({19-oxo-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-5-yl}oxy)acetamide

• ChemBase编号: 217540
• 分子式: C27H18FN3O3
• 平均质量: 451.4485232
• 单一同位素质量: 451.13321967
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCc1ccc(F)cc1)ccn4)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)NCc1ccc(cc1)F
• InChI: InChI=1S/C27H18FN3O3/c28-17-7-5-16(6-8-17)14-30-24(32)15-34-18-9-10-23-22(13-18)20-11-12-29-25-19-3-1-2-4-21(19)27(33)31(23)26(20)25/h1-13H,14-15H2,(H,30,32)
• InChIKey: ZBMDIMAMEAQHMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2-({19-oxo-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-5-yl}oxy)acetamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2-({19-oxo-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-5-yl}oxy)acetamide

登记号

• PubChem SID: 164273450
• PubChem CID: 16407545

理论计算性质

• LogD (pH = 5.5): 3.708392
• LogD (pH = 7.4): 3.711211
• Log P: 3.7112472
• 摩尔折射率: 124.058 cm^3
• 极化性: 50.92501 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.528499
• 质子受体: 4
• 质子供体: 1

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds