prop-2-en-1-yl 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)acetate

• ChemBase编号: 217476
• 分子式: C23H16N2O4
• 平均质量: 384.38414
• 单一同位素质量: 384.111007
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)OCC=C)ccn4)cccc3
• Canonical SMILES: C=CCOC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C23H16N2O4/c1-2-11-28-20(26)13-29-14-7-8-19-18(12-14)16-9-10-24-21-15-5-3-4-6-17(15)23(27)25(19)22(16)21/h2-10,12H,1,11,13H2
• InChIKey: GQAPDWMGJUQJFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: prop-2-en-1-yl 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)acetate
• IUPAC传统名: prop-2-en-1-yl 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)acetate

登记号

• PubChem SID: 164273386
• PubChem CID: 8016784

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3016362
• LogD (pH = 7.4): 3.3044467
• Log P: 3.3044827
• 摩尔折射率: 106.4419 cm^3
• 极化性: 44.715115 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