N-[1-(methoxymethyl)cyclopentyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 454039
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: c1(C(=O)NC2(COC)CCCC2)c[nH]c(=O)cc1
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C13H18N2O3/c1-18-9-13(6-2-3-7-13)15-12(17)10-4-5-11(16)14-8-10/h4-5,8H,2-3,6-7,9H2,1H3,(H,14,16)(H,15,17)
• InChIKey: OCUAJPOHMBWKAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methoxymethyl)cyclopentyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[1-(methoxymethyl)cyclopentyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-[1-(methoxymethyl)cyclopentyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.587938
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.10014006
• LogD (pH = 7.4): 0.09989476
• Log P: 0.1001443
• 摩尔折射率: 68.1097 cm^3
• 极化性: 25.872047 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.62
• LOG S: -1.81
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 4