N-cyclopentyl-16,17-dimethoxy-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-nonaene-10-carboxamide

• ChemBase编号: 216930
• 分子式: C26H23N3O4
• 平均质量: 441.47852
• 单一同位素质量: 441.16885623
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NC1CCCC1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nc(cc3c2c1cccc2)C(=O)NC1CCCC1
• InChI: InChI=1S/C26H23N3O4/c1-32-20-12-11-16-21(24(20)33-2)26(31)29-19-10-6-5-9-15(19)17-13-18(28-22(16)23(17)29)25(30)27-14-7-3-4-8-14/h5-6,9-14H,3-4,7-8H2,1-2H3,(H,27,30)
• InChIKey: LBXALYLTIVSJCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-16,17-dimethoxy-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-nonaene-10-carboxamide
• IUPAC传统名: N-cyclopentyl-16,17-dimethoxy-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-nonaene-10-carboxamide

登记号

• PubChem SID: 164272840
• PubChem CID: 16407093

理论计算性质

• Acid pKa: 15.173813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6065526
• LogD (pH = 7.4): 3.6065526
• Log P: 3.6065526
• 摩尔折射率: 122.905 cm^3
• 极化性: 50.641403 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4
• 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