ethyl (1S)-3-oxo-12-oxa-4-azatetracyclo[11.4.0.01,5.06,11]heptadeca-6,8,10-triene-2-carboxylate

• ChemBase编号: 188866
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: [C@@]123C(NC(=O)C1C(=O)OCC)c1c(OC2CCCC3)cccc1
• Canonical SMILES: CCOC(=O)C1C(=O)NC2[C@@]31CCCCC3Oc1c2cccc1
• InChI: InChI=1S/C18H21NO4/c1-2-22-17(21)14-16(20)19-15-11-7-3-4-8-12(11)23-13-9-5-6-10-18(13,14)15/h3-4,7-8,13-15H,2,5-6,9-10H2,1H3,(H,19,20)/t13?,14?,15?,18-/m0/s1
• InChIKey: SEVNYVDCZGGKSS-VLVBFLKRSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (1S)-3-oxo-12-oxa-4-azatetracyclo[11.4.0.0^1,^5.0^6,^1^1]heptadeca-6,8,10-triene-2-carboxylate
• IUPAC传统名: ethyl (1S)-3-oxo-12-oxa-4-azatetracyclo[11.4.0.0^1,^5.0^6,^1^1]heptadeca-6,8,10-triene-2-carboxylate

登记号

• PubChem SID: 164244776
• PubChem CID: 16397200

理论计算性质

• Acid pKa: 9.770469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4183705
• LogD (pH = 7.4): 2.4165626
• Log P: 2.1850603
• 摩尔折射率: 82.938 cm^3
• 极化性: 32.908768 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 3
• 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