2-({[(2R,15S)-14-acetyl-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: 200729
• 分子式: C28H40N4O3
• 平均质量: 480.6422
• 单一同位素质量: 480.31004116
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=NOCC(=O)NCCc5nc[nH]c5)CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: C[C@@]12CCC(=NOCC(=O)NCCc3c[nH]cn3)C=C2CCC2C1CC[C@]1(C2CCC1C(=O)C)C
• InChI: InChI=1S/C28H40N4O3/c1-18(33)23-6-7-24-22-5-4-19-14-20(8-11-27(19,2)25(22)9-12-28(23,24)3)32-35-16-26(34)30-13-10-21-15-29-17-31-21/h14-15,17,22-25H,4-13,16H2,1-3H3,(H,29,31)(H,30,34)/t22?,23?,24?,25?,27-,28+/m0/s1
• InChIKey: QNQACIGXQHKRNE-WOYVOQFXSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2R,15S)-14-acetyl-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,15S)-14-acetyl-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: 164256639
• PubChem CID: 71753169

理论计算性质

• Acid pKa: 13.096747
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5588217
• LogD (pH = 7.4): 3.3031294
• Log P: 3.3552494
• 摩尔折射率: 135.5574 cm^3
• 极化性: 52.729935 Å^3
• 极化表面积: 96.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

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