N-methyl-2-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 675162
• 分子式: C18H17N3O2S2
• 平均质量: 371.47648
• 单一同位素质量: 371.0762188
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1cc2CCCc2[nH]c1=O)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C18H17N3O2S2/c1-21(9-12-10-25-17(19-12)15-6-3-7-24-15)18(23)13-8-11-4-2-5-14(11)20-16(13)22/h3,6-8,10H,2,4-5,9H2,1H3,(H,20,22)
• InChIKey: KGXFHRRYCNZOJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-2-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-methyl-2-oxo-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.963323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0153735
• LogD (pH = 7.4): 2.0152955
• Log P: 2.0154011
• 摩尔折射率: 109.8484 cm^3
• 极化性: 37.81598 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.43
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4