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}acetate

• ChemBase编号: 216911
• 分子式: C25H20N2O4
• 平均质量: 412.4373
• 单一同位素质量: 412.14230713
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OCC(=O)OC)ccn4)cccc3
• Canonical SMILES: COC(=O)COc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C25H20N2O4/c1-14(2)12-18-20(31-13-21(28)30-3)9-8-19-22(18)17-10-11-26-23-15-6-4-5-7-16(15)25(29)27(19)24(17)23/h4-11H,1,12-13H2,2-3H3
• InChIKey: GXIIRIYEQFOOFY-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}acetate
• 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}acetate

登记号

• PubChem SID: 164272821
• PubChem CID: 8016428

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.912302
• LogD (pH = 7.4): 3.9151287
• Log P: 3.9151647
• 摩尔折射率: 115.8485 cm^3
• 极化性: 48.40603 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