methyl 2-{[6-(2-methylprop-2-en-1-yl)-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}propanoate

• ChemBase编号: 218836
• 分子式: C26H22N2O4
• 平均质量: 426.46388
• 单一同位素质量: 426.15795719
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OC(C(=O)OC)C)ccn4)cccc3
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3cccc1)C
• InChI: InChI=1S/C26H22N2O4/c1-14(2)13-19-21(32-15(3)26(30)31-4)10-9-20-22(19)18-11-12-27-23-16-7-5-6-8-17(16)25(29)28(20)24(18)23/h5-12,15H,1,13H2,2-4H3
• InChIKey: FHVZFWSXEQUBRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[6-(2-methylprop-2-en-1-yl)-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}propanoate
• IUPAC传统名: methyl 2-{[6-(2-methylprop-2-en-1-yl)-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}propanoate

登记号

• PubChem SID: 164274746
• PubChem CID: 16408782

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.481087
• LogD (pH = 7.4): 4.483893
• Log P: 4.483929
• 摩尔折射率: 120.3424 cm^3
• 极化性: 50.25257 Å^3
• 极化表面积: 70.42 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