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

• ChemBase编号: 669755
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: CN(C(=O)c1cn2CCc3c2c(c1=O)ccc3)Cc1snnc1C
• InChI: InChI=1S/C17H16N4O2S/c1-10-14(24-19-18-10)9-20(2)17(23)13-8-21-7-6-11-4-3-5-12(15(11)21)16(13)22/h3-5,8H,6-7,9H2,1-2H3
• InChIKey: CRNWYHVUCHPYIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6304228
• LogD (pH = 7.4): 1.6304238
• Log P: 1.6304238
• 摩尔折射率: 93.5392 cm^3
• 极化性: 34.00922 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: -0.6
• LOG S: -2.48
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3