propan-2-yl 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: 217629
• 分子式: C27H24N2O4
• 平均质量: 440.49046
• 单一同位素质量: 440.17360726
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OCC(=O)OC(C)C)ccn4)cccc3
• Canonical SMILES: CC(OC(=O)COc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3cccc1)C
• InChI: InChI=1S/C27H24N2O4/c1-15(2)13-20-22(32-14-23(30)33-16(3)4)10-9-21-24(20)19-11-12-28-25-17-7-5-6-8-18(17)27(31)29(21)26(19)25/h5-12,16H,1,13-14H2,2-4H3
• InChIKey: NWMJOOSLVXYANT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 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: isopropyl 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: 164273539
• PubChem CID: 16407627

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.685685
• LogD (pH = 7.4): 4.6885114
• Log P: 4.6885476
• 摩尔折射率: 125.0159 cm^3
• 极化性: 52.09936 Å^3
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 7
• 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