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]propanamide

• ChemBase编号: 217038
• 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)OC(C(=O)NCc1ccc(S(=O)(=O)N)cc1)C)ccn4)cccc3
• Canonical SMILES: CC(C(=O)NCc1ccc(cc1)S(=O)(=O)N)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C28H22N4O5S/c1-16(27(33)31-15-17-6-9-19(10-7-17)38(29,35)36)37-18-8-11-24-23(14-18)21-12-13-30-25-20-4-2-3-5-22(20)28(34)32(24)26(21)25/h2-14,16H,15H2,1H3,(H,31,33)(H2,29,35,36)
• InChIKey: PCYAEKAPWZRRDX-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]propanamide
• 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]propanamide

登记号

• PubChem SID: 164272948
• PubChem CID: 16407177

理论计算性质

• Acid pKa: 10.217061
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7404985
• LogD (pH = 7.4): 2.7427187
• Log P: 2.7433403
• 摩尔折射率: 140.4934 cm^3
• 极化性: 58.36701 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