2-({[(2R,5Z,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

• ChemBase编号: 186126
• 分子式: C26H38N4O3
• 平均质量: 454.60492
• 单一同位素质量: 454.2943911
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)NCCc3nc[nH]c3)/CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: C[C@@]12CC/C(=N/OCC(=O)NCCc3c[nH]cn3)/C=C2CCC2C1CC[C@]1(C2CCC1O)C
• InChI: InChI=1S/C26H38N4O3/c1-25-10-7-18(30-33-15-24(32)28-12-9-19-14-27-16-29-19)13-17(25)3-4-20-21-5-6-23(31)26(21,2)11-8-22(20)25/h13-14,16,20-23,31H,3-12,15H2,1-2H3,(H,27,29)(H,28,32)/b30-18-/t20?,21?,22?,23?,25-,26-/m0/s1
• InChIKey: JCZWRYDTPWMMKC-GNBLUZQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2R,5Z,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-({[(2R,5Z,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

登记号

• PubChem SID: 164242036
• PubChem CID: 16396481

理论计算性质

• Acid pKa: 13.096747
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7766031
• LogD (pH = 7.4): 2.5199606
• Log P: 2.5720682
• 摩尔折射率: 127.2819 cm^3
• 极化性: 49.596344 Å^3
• 极化表面积: 99.6 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds