(11S)-N-(2-methoxyethyl)-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: 211306
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCCOC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COCCNC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H21N3O3/c1-28-11-10-23-21(26)18-12-16-13-6-4-5-9-17(13)24-19(16)20-14-7-2-3-8-15(14)22(27)25(18)20/h2-9,18,20,24H,10-12H2,1H3,(H,23,26)/t18-,20?/m0/s1
• InChIKey: CNIPZQWVOYKHQS-LROBGIAVSA-N

名称和登记号

名称

• IUPAC标准名: (11S)-N-(2-methoxyethyl)-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-(2-methoxyethyl)-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: 164267216
• PubChem CID: 16403789

理论计算性质

• Acid pKa: 14.084889
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9250549
• LogD (pH = 7.4): 1.9250548
• Log P: 1.9250549
• 摩尔折射率: 105.6331 cm^3
• 极化性: 41.276543 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4
• 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