N-[2-(1-hydroxycyclopentyl)ethyl]-N-methylfuran-3-carboxamide

• ChemBase编号: 847281
• 分子式: C13H19NO3
• 平均质量: 237.29486
• 单一同位素质量: 237.13649347
• SMILES: c1(C(=O)N(CCC2(O)CCCC2)C)cocc1
• Canonical SMILES: CN(C(=O)c1cocc1)CCC1(O)CCCC1
• InChI: InChI=1S/C13H19NO3/c1-14(12(15)11-4-9-17-10-11)8-7-13(16)5-2-3-6-13/h4,9-10,16H,2-3,5-8H2,1H3
• InChIKey: VTABSUQAUGESHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-hydroxycyclopentyl)ethyl]-N-methylfuran-3-carboxamide
• IUPAC传统名: N-[2-(1-hydroxycyclopentyl)ethyl]-N-methylfuran-3-carboxamide
• 别名: N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.740858
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0598121
• LogD (pH = 7.4): 1.0598121
• Log P: 1.0598121
• 摩尔折射率: 64.9037 cm^3
• 极化性: 24.679626 Å^3
• 极化表面积: 53.68 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: 1
• Log P: 1.1
• LOG S: -1.87
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4