N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-2-(1H-pyrrol-1-yl)propanamide

• ChemBase编号: 598529
• 分子式: C15H24N2O2
• 平均质量: 264.36326
• 单一同位素质量: 264.18377802
• SMILES: C(=O)(C(n1cccc1)C)N(CCC1(O)CCCC1)C
• Canonical SMILES: CC(C(=O)N(CCC1(O)CCCC1)C)n1cccc1
• InChI: InChI=1S/C15H24N2O2/c1-13(17-10-5-6-11-17)14(18)16(2)12-9-15(19)7-3-4-8-15/h5-6,10-11,13,19H,3-4,7-9,12H2,1-2H3
• InChIKey: ALEKTRQMHZKVJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-2-(1H-pyrrol-1-yl)propanamide
• IUPAC传统名: N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-2-(pyrrol-1-yl)propanamide
• 别名: N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-2-(1H-pyrrol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.740873
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6122913
• LogD (pH = 7.4): 1.6122913
• Log P: 1.6122913
• 摩尔折射率: 75.3681 cm^3
• 极化性: 29.390083 Å^3
• 极化表面积: 45.47 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: 2
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 5