N-[(10S)-14-(diethylamino)-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: 190881
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: c12c(cc(=O)c(cc2)N(CC)CC)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: CCN(c1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C)CC
• InChI: InChI=1S/C25H32N2O5/c1-7-27(8-2)20-12-10-17-18(14-21(20)29)19(26-15(3)28)11-9-16-13-22(30-4)24(31-5)25(32-6)23(16)17/h10,12-14,19H,7-9,11H2,1-6H3,(H,26,28)/t19-/m0/s1
• InChIKey: VBJDWXFOMWSFLB-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-(diethylamino)-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-(diethylamino)-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: 164246791
• PubChem CID: 23398

理论计算性质

• Log P: 2.2412245
• 摩尔折射率: 127.8484 cm^3
• 极化性: 47.659245 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.279789
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9866852
• LogD (pH = 7.4): 2.2368877

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds