N-{[1-(hydroxymethyl)cyclopentyl]methyl}-3-methylfuran-2-carboxamide

• ChemBase编号: 703966
• 分子式: C13H19NO3
• 平均质量: 237.29486
• 单一同位素质量: 237.13649347
• SMILES: c1(C(=O)NCC2(CO)CCCC2)c(cco1)C
• Canonical SMILES: OCC1(CCCC1)CNC(=O)c1occc1C
• InChI: InChI=1S/C13H19NO3/c1-10-4-7-17-11(10)12(16)14-8-13(9-15)5-2-3-6-13/h4,7,15H,2-3,5-6,8-9H2,1H3,(H,14,16)
• InChIKey: CDKCGCWQNIUKLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-3-methylfuran-2-carboxamide
• IUPAC传统名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-3-methylfuran-2-carboxamide
• 别名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.437197
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3881745
• LogD (pH = 7.4): 1.3881744
• Log P: 1.3881745
• 摩尔折射率: 64.782 cm^3
• 极化性: 24.607882 Å^3
• 极化表面积: 62.47 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: 1.44
• LOG S: -2.16
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4