N-[2-hydroxy-2-(thiophen-2-yl)ethyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 581760
• 分子式: C16H18N2O3S
• 平均质量: 318.39072
• 单一同位素质量: 318.10381345
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCC(c1sccc1)O
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCC(c1cccs1)O
• InChI: InChI=1S/C16H18N2O3S/c1-21-16-11(8-10-4-2-5-12(10)18-16)15(20)17-9-13(19)14-6-3-7-22-14/h3,6-8,13,19H,2,4-5,9H2,1H3,(H,17,20)
• InChIKey: DTDGSTYRFCSPAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.213491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1547518
• LogD (pH = 7.4): 2.1552896
• Log P: 2.155297
• 摩尔折射率: 84.5753 cm^3
• 极化性: 32.025658 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.63
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5