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)-N-[3-(propan-2-yloxy)propyl]acetamide

• ChemBase编号: 217393
• 分子式: C26H25N3O4
• 平均质量: 443.4944
• 单一同位素质量: 443.1845063
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCCOC(C)C)ccn4)cccc3
• Canonical SMILES: CC(OCCCNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)C
• InChI: InChI=1S/C26H25N3O4/c1-16(2)32-13-5-11-27-23(30)15-33-17-8-9-22-21(14-17)19-10-12-28-24-18-6-3-4-7-20(18)26(31)29(22)25(19)24/h3-4,6-10,12,14,16H,5,11,13,15H2,1-2H3,(H,27,30)
• InChIKey: PMTGXFHBQMNVRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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)-N-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC传统名: N-(3-isopropoxypropyl)-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)acetamide

登记号

• PubChem SID: 164273303
• PubChem CID: 16407437

理论计算性质

• Acid pKa: 15.123967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.627584
• LogD (pH = 7.4): 2.6304033
• Log P: 2.6304393
• 摩尔折射率: 124.3053 cm^3
• 极化性: 51.60377 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 8
• 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