(11S)-N-(3-methoxypropyl)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

• ChemBase编号: 212115
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCCCOC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COCCCNC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H23N3O3/c1-29-12-6-11-24-22(27)19-13-17-14-7-4-5-10-18(14)25-20(17)21-15-8-2-3-9-16(15)23(28)26(19)21/h2-5,7-10,19,21,25H,6,11-13H2,1H3,(H,24,27)/t19-,21?/m0/s1
• InChIKey: AKAKSQGDIARQSE-ZQRQZVKFSA-N

名称和登记号

名称

• IUPAC标准名: (11S)-N-(3-methoxypropyl)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
• IUPAC传统名: (11S)-N-(3-methoxypropyl)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

登记号

• PubChem SID: 164268025
• PubChem CID: 16404262

理论计算性质

• Acid pKa: 14.094782
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9850146
• LogD (pH = 7.4): 1.9850146
• Log P: 1.9850147
• 摩尔折射率: 110.4985 cm^3
• 极化性: 43.119186 Å^3
• 极化表面积: 74.43 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: Derivatives & analogs of Natural Compounds