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

• ChemBase编号: 473029
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C18H22N2O3S/c1-23-18-15(8-14-3-2-4-16(14)20-18)17(22)19-9-13(10-21)7-12-5-6-24-11-12/h5-6,8,11,13,21H,2-4,7,9-10H2,1H3,(H,19,22)
• InChIKey: HCHXBVWHLLNAHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.426814
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3557272
• LogD (pH = 7.4): 2.3562663
• Log P: 2.3562734
• 摩尔折射率: 94.4862 cm^3
• 极化性: 35.691032 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.24
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7