N-[(10S)-14-(azepan-1-yl)-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase编号: 208880
• 分子式: C27H34N2O5
• 平均质量: 466.56926
• 单一同位素质量: 466.2467722
• SMILES: c12c(cc(=O)c(cc2)N2CCCCCC2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)N2CCCCCC2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C27H34N2O5/c1-17(30)28-21-11-9-18-15-24(32-2)26(33-3)27(34-4)25(18)19-10-12-22(23(31)16-20(19)21)29-13-7-5-6-8-14-29/h10,12,15-16,21H,5-9,11,13-14H2,1-4H3,(H,28,30)/t21-/m0/s1
• InChIKey: MWTIDWXTWRCUIB-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-(azepan-1-yl)-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
• IUPAC传统名: N-[(10S)-14-(azepan-1-yl)-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

登记号

• PubChem SID: 164264790
• PubChem CID: 6576696

理论计算性质

• Acid pKa: 15.290218
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.666868
• LogD (pH = 7.4): 2.8201923
• Log P: 2.8225434
• 摩尔折射率: 135.0942 cm^3
• 极化性: 50.612953 Å^3
• 极化表面积: 77.1 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