16,17-dimethoxy-19-oxo-N-(thiophen-2-ylmethyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide

• ChemBase编号: 216962
• 分子式: C26H19N3O4S
• 平均质量: 469.51176
• 单一同位素质量: 469.1096271
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCc1sccc1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nc(cc3c2c1cccc2)C(=O)NCc1cccs1
• InChI: InChI=1S/C26H19N3O4S/c1-32-20-10-9-16-21(24(20)33-2)26(31)29-19-8-4-3-7-15(19)17-12-18(28-22(16)23(17)29)25(30)27-13-14-6-5-11-34-14/h3-12H,13H2,1-2H3,(H,27,30)
• InChIKey: IZOPRIIMBSKCPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 16,17-dimethoxy-19-oxo-N-(thiophen-2-ylmethyl)-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-nonaene-10-carboxamide
• IUPAC传统名: 16,17-dimethoxy-19-oxo-N-(thiophen-2-ylmethyl)-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-nonaene-10-carboxamide

登记号

• PubChem SID: 164272872
• PubChem CID: 16407116

理论计算性质

• Acid pKa: 14.903245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8892052
• LogD (pH = 7.4): 3.8892052
• Log P: 3.8892052
• 摩尔折射率: 127.9943 cm^3
• 极化性: 52.225956 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5
• 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