5-{[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxy}-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-19-one

• ChemBase编号: 217127
• 分子式: C31H26N4O3
• 平均质量: 502.56314
• 单一同位素质量: 502.20049071
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)N1CCN(CC1)c1ccccc1)C)ccn4)cccc3
• Canonical SMILES: CC(C(=O)N1CCN(CC1)c1ccccc1)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C31H26N4O3/c1-20(30(36)34-17-15-33(16-18-34)21-7-3-2-4-8-21)38-22-11-12-27-26(19-22)24-13-14-32-28-23-9-5-6-10-25(23)31(37)35(27)29(24)28/h2-14,19-20H,15-18H2,1H3
• InChIKey: SWXQGSBMPBAZNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxy}-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-19-one
• IUPAC传统名: 5-{[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxy}-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-19-one

登记号

• PubChem SID: 164273037
• PubChem CID: 16407249

理论计算性质

• Acid pKa: 17.268091
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3682737
• LogD (pH = 7.4): 4.3746705
• Log P: 4.374752
• 摩尔折射率: 145.1682 cm^3
• 极化性: 59.115765 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds