N-(2-hydroxyethyl)-2-methoxy-N-[(3-methylthiophen-2-yl)methyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 478654
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)CCO)c(nc2c(c1)CCC2)OC
• Canonical SMILES: OCCN(C(=O)c1cc2CCCc2nc1OC)Cc1sccc1C
• InChI: InChI=1S/C18H22N2O3S/c1-12-6-9-24-16(12)11-20(7-8-21)18(22)14-10-13-4-3-5-15(13)19-17(14)23-2/h6,9-10,21H,3-5,7-8,11H2,1-2H3
• InChIKey: FQVSNRXJGODHMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8320985
• LogD (pH = 7.4): 2.8326209
• Log P: 2.8326275
• 摩尔折射率: 94.843 cm^3
• 极化性: 35.610443 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.09
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6