N-(2-hydroxyethyl)-2-methoxy-N-(1,3-thiazol-2-ylmethyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 571687
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1(C(=O)N(Cc2nccs2)CCO)c(nc2c(c1)CCC2)OC
• Canonical SMILES: OCCN(C(=O)c1cc2CCCc2nc1OC)Cc1nccs1
• InChI: InChI=1S/C16H19N3O3S/c1-22-15-12(9-11-3-2-4-13(11)18-15)16(21)19(6-7-20)10-14-17-5-8-23-14/h5,8-9,20H,2-4,6-7,10H2,1H3
• InChIKey: VDVVUAACXQOBEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-methoxy-N-(1,3-thiazol-2-ylmethyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-methoxy-N-(1,3-thiazol-2-ylmethyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-(2-hydroxyethyl)-2-methoxy-N-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1375619
• LogD (pH = 7.4): 1.1382748
• Log P: 1.138284
• 摩尔折射率: 87.4473 cm^3
• 极化性: 33.019054 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.38
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6