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-[2-(4-sulfamoylphenyl)ethyl]acetamide

• ChemBase编号: 217512
• 分子式: C28H22N4O5S
• 平均质量: 526.56308
• 单一同位素质量: 526.13109082
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCc1ccc(S(=O)(=O)N)cc1)ccn4)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C28H22N4O5S/c29-38(35,36)19-8-5-17(6-9-19)11-13-30-25(33)16-37-18-7-10-24-23(15-18)21-12-14-31-26-20-3-1-2-4-22(20)28(34)32(24)27(21)26/h1-10,12,14-15H,11,13,16H2,(H,30,33)(H2,29,35,36)
• InChIKey: PVRILUIPCAVXBW-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-[2-(4-sulfamoylphenyl)ethyl]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-[2-(4-sulfamoylphenyl)ethyl]acetamide

登记号

• PubChem SID: 164273422
• PubChem CID: 16407525

理论计算性质

• Acid pKa: 10.223794
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4603746
• LogD (pH = 7.4): 2.4626243
• Log P: 2.4632373
• 摩尔折射率: 140.7545 cm^3
• 极化性: 58.36917 Å^3
• 极化表面积: 133.38 Å^2
• 可自由旋转的化学键: 7
• 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