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-[(4-sulfamoylphenyl)methyl]acetamide

• ChemBase编号: 217431
• 分子式: C27H20N4O5S
• 平均质量: 512.5365
• 单一同位素质量: 512.11544076
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCc1ccc(S(=O)(=O)N)cc1)ccn4)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C27H20N4O5S/c28-37(34,35)18-8-5-16(6-9-18)14-30-24(32)15-36-17-7-10-23-22(13-17)20-11-12-29-25-19-3-1-2-4-21(19)27(33)31(23)26(20)25/h1-13H,14-15H2,(H,30,32)(H2,28,34,35)
• InChIKey: FQADDSDGUMYTAJ-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-[(4-sulfamoylphenyl)methyl]acetamide
• IUPAC传统名: 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-[(4-sulfamoylphenyl)methyl]acetamide

登记号

• PubChem SID: 164273341
• PubChem CID: 16407468

理论计算性质

• Acid pKa: 10.217101
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1717134
• LogD (pH = 7.4): 2.1739542
• Log P: 2.174576
• 摩尔折射率: 135.9995 cm^3
• 极化性: 56.523037 Å^3
• 极化表面积: 133.38 Å^2
• 可自由旋转的化学键: 6
• 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