N-[(10S)-14-[(4-fluorophenyl)amino]-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: 213216
• 分子式: C27H27FN2O5
• 平均质量: 478.5120832
• 单一同位素质量: 478.19040019
• SMILES: c12c(cc(=O)c(cc2)Nc2ccc(F)cc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1cc2CC[C@@H](c3c(c2c(c1OC)OC)ccc(c(=O)c3)Nc1ccc(cc1)F)NC(=O)C
• InChI: InChI=1S/C27H27FN2O5/c1-15(31)29-21-11-5-16-13-24(33-2)26(34-3)27(35-4)25(16)19-10-12-22(23(32)14-20(19)21)30-18-8-6-17(28)7-9-18/h6-10,12-14,21H,5,11H2,1-4H3,(H,29,31)(H,30,32)/t21-/m0/s1
• InChIKey: FHEGKVYINMDMFJ-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-[(4-fluorophenyl)amino]-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-[(4-fluorophenyl)amino]-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: 164269126
• PubChem CID: 16404926

理论计算性质

• Acid pKa: 15.012832
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9261637
• LogD (pH = 7.4): 2.926165
• Log P: 2.926165
• 摩尔折射率: 134.8313 cm^3
• 极化性: 49.56285 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 6
• 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