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

• ChemBase编号: 185522
• 分子式: C25H30N2O6
• 平均质量: 454.5155
• 单一同位素质量: 454.21038669
• SMILES: c12c(cc(=O)c(cc2)N2CCOCC2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)N2CCOCC2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C25H30N2O6/c1-15(28)26-19-7-5-16-13-22(30-2)24(31-3)25(32-4)23(16)17-6-8-20(21(29)14-18(17)19)27-9-11-33-12-10-27/h6,8,13-14,19H,5,7,9-12H2,1-4H3,(H,26,28)/t19-/m0/s1
• InChIKey: NRAJLEJVFAYPPK-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-3,4,5-trimethoxy-14-(morpholin-4-yl)-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)-3,4,5-trimethoxy-14-(morpholin-4-yl)-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: 164241432
• PubChem CID: 6575155

理论计算性质

• Acid pKa: 15.145837
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.308647
• LogD (pH = 7.4): 1.3091023
• Log P: 1.3091081
• 摩尔折射率: 127.4257 cm^3
• 极化性: 47.645317 Å^3
• 极化表面积: 86.33 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: Rare Derivatives of Natural Compounds