3-[3-(morpholin-4-yl)-3-oxopropyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

• ChemBase编号: 227638
• 分子式: C25H24N4O3
• 平均质量: 428.48306
• 单一同位素质量: 428.18484065
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2
• InChI: InChI=1S/C25H24N4O3/c30-22(27-13-15-32-16-14-27)10-12-28-21-8-4-2-5-17(21)18-9-11-29-24(23(18)28)26-20-7-3-1-6-19(20)25(29)31/h1-8H,9-16H2
• InChIKey: YGCINMKPIJBDEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(morpholin-4-yl)-3-oxopropyl]-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
• IUPAC传统名: 3-[3-(morpholin-4-yl)-3-oxopropyl]-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

登记号

• PubChem SID: 164283548
• PubChem CID: 71754762

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2703483
• LogD (pH = 7.4): 2.2705216
• Log P: 2.2705238
• 摩尔折射率: 123.6015 cm^3
• 极化性: 46.778008 Å^3
• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 3
• 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