N-methyl-9-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase编号: 315385
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: c1(C(=O)N(C(c2nccs2)C)C)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: CN(C(=O)c1cn2CCc3c2c(c1=O)ccc3)C(c1nccs1)C
• InChI: InChI=1S/C18H17N3O2S/c1-11(17-19-7-9-24-17)20(2)18(23)14-10-21-8-6-12-4-3-5-13(15(12)21)16(14)22/h3-5,7,9-11H,6,8H2,1-2H3
• InChIKey: DKEOHVFDWCRACX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-9-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC传统名: N-methyl-9-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• 别名: N-methyl-6-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0784328
• LogD (pH = 7.4): 2.078598
• Log P: 2.0786002
• 摩尔折射率: 93.8949 cm^3
• 极化性: 34.91092 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.07
• LOG S: -2.92
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3