N-[2-(dimethylamino)ethyl]-3-{14-oxo-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-3-yl}propanamide

• ChemBase编号: 227438
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2)C
• InChI: InChI=1S/C25H27N5O2/c1-28(2)16-13-26-22(31)12-15-29-21-10-6-4-7-17(21)18-11-14-30-24(23(18)29)27-20-9-5-3-8-19(20)25(30)32/h3-10H,11-16H2,1-2H3,(H,26,31)
• InChIKey: SNVMPLZZNMWMOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-{14-oxo-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-3-yl}propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-{14-oxo-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-3-yl}propanamide

登记号

• PubChem SID: 164283348
• PubChem CID: 71754567

理论计算性质

• Acid pKa: 15.398462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.60433173
• LogD (pH = 7.4): 1.1443356
• Log P: 2.2839928
• 摩尔折射率: 127.6494 cm^3
• 极化性: 48.349186 Å^3
• 极化表面积: 69.94 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