N-[(2-chloro-6-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: 217395
• 分子式: C27H17ClFN3O3
• 平均质量: 485.8935832
• 单一同位素质量: 485.09424732
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCc1c(F)cccc1Cl)ccn4)cccc3
• Canonical SMILES: O=C(NCc1c(F)cccc1Cl)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C27H17ClFN3O3/c28-21-6-3-7-22(29)20(21)13-31-24(33)14-35-15-8-9-23-19(12-15)17-10-11-30-25-16-4-1-2-5-18(16)27(34)32(23)26(17)25/h1-12H,13-14H2,(H,31,33)
• InChIKey: FWKYWPFVJJIYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-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-[(2-chloro-6-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: 164273305
• PubChem CID: 16407439

理论计算性质

• Acid pKa: 12.6422825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3124366
• LogD (pH = 7.4): 4.3152537
• Log P: 4.315292
• 摩尔折射率: 128.8628 cm^3
• 极化性: 52.768017 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds