N-cyclopropyl-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide

• ChemBase编号: 217228
• 分子式: C22H15N3O2
• 平均质量: 353.3734
• 单一同位素质量: 353.11642674
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NC1CC1)cccc3
• Canonical SMILES: O=C(c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O)NC1CC1
• InChI: InChI=1S/C22H15N3O2/c26-21(23-12-9-10-12)17-11-16-13-5-3-4-8-18(13)25-20(16)19(24-17)14-6-1-2-7-15(14)22(25)27/h1-8,11-12H,9-10H2,(H,23,26)
• InChIKey: AHYHWKZPUVJXFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide
• IUPAC传统名: N-cyclopropyl-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide

登记号

• PubChem SID: 164273138
• PubChem CID: 8016638

理论计算性质

• Acid pKa: 15.173287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0327578
• LogD (pH = 7.4): 3.032758
• Log P: 3.032758
• 摩尔折射率: 100.7766 cm^3
• 极化性: 41.980267 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 2
• 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