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

• ChemBase编号: 381837
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cc2CCCc2[nH]c1=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H19N3O2S/c1-23(11-15-12-26-19(21-15)13-6-3-2-4-7-13)20(25)16-10-14-8-5-9-17(14)22-18(16)24/h2-4,6-7,10,12H,5,8-9,11H2,1H3,(H,22,24)
• InChIKey: VYEXHIKRPCPQDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.73
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.18

JChem

• 摩尔折射率: 112.9585 cm^3
• 极化性: 39.110023 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
• Acid pKa: 10.963323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2381437
• LogD (pH = 7.4): 2.2381465
• Log P: 2.238253