9-[(3-chlorophenyl)methyl]-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione

• ChemBase编号: 222282
• 分子式: C19H17ClN2O2
• 平均质量: 340.80348
• 单一同位素质量: 340.09785547
• SMILES: N1(C(=O)C2N(C(=O)c3c1cccc3)CCC2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C(=O)C2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C19H17ClN2O2/c20-14-6-3-5-13(11-14)12-22-16-8-2-1-7-15(16)18(23)21-10-4-9-17(21)19(22)24/h1-3,5-8,11,17H,4,9-10,12H2
• InChIKey: BAQPDFGMOCUSQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-chlorophenyl)methyl]-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione
• IUPAC传统名: 9-[(3-chlorophenyl)methyl]-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione

登记号

• PubChem SID: 164278192
• PubChem CID: 25239710

理论计算性质

• Acid pKa: 14.718693
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.020615
• LogD (pH = 7.4): 3.0206153
• Log P: 3.0206153
• 摩尔折射率: 93.0533 cm^3
• 极化性: 35.41176 Å^3
• 极化表面积: 40.62 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